Product Name

  • Name

    N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

  • EINECS 689-166-9
  • CAS No. 1195765-45-7
  • Article Data12
  • CAS DataBase
  • Density 1.444 g/cm3
  • Solubility
  • Melting Point
  • Formula C23H20F3N5O2S2
  • Boiling Point 653.726 °C at 760 mmHg
  • Molecular Weight 519.571
  • Flash Point 349.161 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 1195765-45-7 (N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide)
  • Hazard Symbols
  • Synonyms N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(tert-butyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;
  • PSA 148.21000
  • LogP 6.44880

Synthetic route

N-{3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1 ,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
1195768-23-0

N-{3-[5-(2-chloro-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1 ,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
With ammonium hydroxide In water at 20 - 103℃; Product distribution / selectivity; sealed tube;88%
With ammonium hydroxide at 98 - 103℃; for 2h; Sealed tube;88%
With ammonium hydroxide at 20 - 103℃; Reagent/catalyst; Autoclave;88%
2,6-difluorobenzene-1-sulfonamide
60230-37-7

2,6-difluorobenzene-1-sulfonamide

4-(4-(3-bromo-2-fluorophenyl)-2-(tert-butyl)thiazol-5-yl)pyrimidin-2-amine

4-(4-(3-bromo-2-fluorophenyl)-2-(tert-butyl)thiazol-5-yl)pyrimidin-2-amine

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
With (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N',N'-tetramethylguanidine In dimethyl sulfoxide at 55℃; for 40h; Inert atmosphere; Glovebox; Irradiation;57%
2,6-difluorobenzene-1-sulfonyl chloride
60230-36-6

2,6-difluorobenzene-1-sulfonyl chloride

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: pyridine / dichloromethane / 15 - 25 °C
2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C
3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
3.2: 2.5 h / 10 - 75 °C
4.1: ammonium hydroxide / water / 20 - 103 °C / sealed tube
View Scheme
Multi-step reaction with 4 steps
1.1: pyridine / dichloromethane / 15 - 25 °C
2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C
3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
3.2: 2.5 h / 10 - 75 °C
4.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube
View Scheme
Multi-step reaction with 5 steps
1: pyridine / dichloromethane / 15 - 25 °C
2: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C
3: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
4: ethyl acetate; N,N-dimethyl acetamide / 10 - 75 °C
5: ammonium hydroxide / 20 - 103 °C / Autoclave
View Scheme
methyl 3-amino-2-fluoro-benzoate
1195768-18-3

methyl 3-amino-2-fluoro-benzoate

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: pyridine / dichloromethane / 15 - 25 °C
2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C
3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
3.2: 2.5 h / 10 - 75 °C
4.1: ammonium hydroxide / water / 20 - 103 °C / sealed tube
View Scheme
Multi-step reaction with 6 steps
1: pyridine / dichloromethane / 20 °C
2: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
3: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
4: N,N-dimethyl acetamide / 20 - 60 °C
5: N,N-dimethyl acetamide / 60 - 80 °C
6: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
Multi-step reaction with 4 steps
1.1: pyridine / dichloromethane / 15 - 25 °C
2.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C
3.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
3.2: 2.5 h / 10 - 75 °C
4.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube
View Scheme
3-(2,6-difluorobenzenesulfonamido)-2-fluorobenzoic acid methyl ester
1195768-19-4

3-(2,6-difluorobenzenesulfonamido)-2-fluorobenzoic acid methyl ester

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C
2.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
2.2: 2.5 h / 10 - 75 °C
3.1: ammonium hydroxide / water / 20 - 103 °C / sealed tube
View Scheme
Multi-step reaction with 5 steps
1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
2: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
3: N,N-dimethyl acetamide / 20 - 60 °C
4: N,N-dimethyl acetamide / 60 - 80 °C
5: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
Multi-step reaction with 3 steps
1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 3 °C
2.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
2.2: 2.5 h / 10 - 75 °C
3.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube
View Scheme
methyl 3-((tert-butoxycarbonyl)amino)-2-fluorobenzoate
1042055-86-6

methyl 3-((tert-butoxycarbonyl)amino)-2-fluorobenzoate

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
2: pyridine / dichloromethane / 20 °C
3: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
4: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
5: N,N-dimethyl acetamide / 20 - 60 °C
6: N,N-dimethyl acetamide / 60 - 80 °C
7: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
N-(3-(2-(2-chloropyrimidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide
1195768-20-7

N-(3-(2-(2-chloropyrimidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
2: N,N-dimethyl acetamide / 20 - 60 °C
3: N,N-dimethyl acetamide / 60 - 80 °C
4: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
Multi-step reaction with 2 steps
1.1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
1.2: 2.5 h / 10 - 75 °C
2.1: ammonium hydroxide / 2 h / 98 - 103 °C / Sealed tube
View Scheme
Multi-step reaction with 3 steps
1: N-Bromosuccinimide / dichloromethane / 10 - 20 °C
2: ethyl acetate; N,N-dimethyl acetamide / 10 - 75 °C
3: ammonium hydroxide / 20 - 103 °C / Autoclave
View Scheme
N-(3-(2-bromo-2-(2-chloropyrimidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide

N-(3-(2-bromo-2-(2-chloropyrimidin-4-yl)acetyl)-2-fluorophenyl)-2,6-difluorobenzenesulfonamide

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: N,N-dimethyl acetamide / 20 - 60 °C
2: N,N-dimethyl acetamide / 60 - 80 °C
3: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
Multi-step reaction with 2 steps
1: ethyl acetate; N,N-dimethyl acetamide / 10 - 75 °C
2: ammonium hydroxide / 20 - 103 °C / Autoclave
View Scheme
2-fluoro-3-bromobenzoic acid methyl ester
206551-41-9

2-fluoro-3-bromobenzoic acid methyl ester

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; caesium carbonate / 90 °C / Sealed tube; Inert atmosphere
2: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
3: pyridine / dichloromethane / 20 °C
4: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
5: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
6: N,N-dimethyl acetamide / 20 - 60 °C
7: N,N-dimethyl acetamide / 60 - 80 °C
8: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
Multi-step reaction with 4 steps
1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 20 °C
2.1: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
2.2: 2 h / 120 °C
3.1: ammonium hydroxide / 1,4-dioxane / 24 h / 90 °C / Sealed tube
4.1: (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N',N'-tetramethylguanidine / dimethyl sulfoxide / 40 h / 55 °C / Inert atmosphere; Glovebox; Irradiation
View Scheme
3-bromo-2-fluorobenzoic acid
161957-56-8

3-bromo-2-fluorobenzoic acid

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 9 steps
1: sulfuric acid / 1 h / Reflux
2: tris(dibenzylideneacetone)dipalladium(0) chloroform complex; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; caesium carbonate / 90 °C / Sealed tube; Inert atmosphere
3: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
4: pyridine / dichloromethane / 20 °C
5: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 20 °C / Cooling with ice
6: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
7: N,N-dimethyl acetamide / 20 - 60 °C
8: N,N-dimethyl acetamide / 60 - 80 °C
9: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
C23H19BrClF3N4O2S2

C23H19BrClF3N4O2S2

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N,N-dimethyl acetamide / 60 - 80 °C
2: ammonia / methanol / 24 h / 90 °C / Sealed tube
View Scheme
1-(3-bromo-2-fluorophenyl)-2-(2-chloropyrimidin-4-yl)ethan-1-one

1-(3-bromo-2-fluorophenyl)-2-(2-chloropyrimidin-4-yl)ethan-1-one

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
1.2: 2 h / 120 °C
2.1: ammonium hydroxide / 1,4-dioxane / 24 h / 90 °C / Sealed tube
3.1: (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N',N'-tetramethylguanidine / dimethyl sulfoxide / 40 h / 55 °C / Inert atmosphere; Glovebox; Irradiation
View Scheme
2-chloro-4-methylpyrimidine
13036-57-2

2-chloro-4-methylpyrimidine

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: lithium hexamethyldisilazane / tetrahydrofuran / 1 h / 0 - 20 °C
2.1: N-Bromosuccinimide / N,N-dimethyl acetamide / 0.25 h / 20 °C
2.2: 2 h / 120 °C
3.1: ammonium hydroxide / 1,4-dioxane / 24 h / 90 °C / Sealed tube
4.1: (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N,N,N',N'-tetramethylguanidine / dimethyl sulfoxide / 40 h / 55 °C / Inert atmosphere; Glovebox; Irradiation
View Scheme
C26H24F3N5O3S2

C26H24F3N5O3S2

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
With hydrogenchloride In water for 8h; Reflux; Green chemistry;31.89 g
C7H10ClNS

C7H10ClNS

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: triethylamine / 6 h / 43 °C / Green chemistry
2: sodium hydroxide / butan-1-ol / 100 °C / Green chemistry
3: aluminum (III) chloride / Green chemistry
4: sodium hydroxide / 0 - 5 °C / Green chemistry
5: hydrogenchloride / water / 8 h / Reflux; Green chemistry
View Scheme
C12H17ClN2OS

C12H17ClN2OS

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: sodium hydroxide / butan-1-ol / 100 °C / Green chemistry
2: aluminum (III) chloride / Green chemistry
3: sodium hydroxide / 0 - 5 °C / Green chemistry
4: hydrogenchloride / water / 8 h / Reflux; Green chemistry
View Scheme
C14H17ClN4OS

C14H17ClN4OS

dabrafenib
1195765-45-7

dabrafenib

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: aluminum (III) chloride / Green chemistry
2: sodium hydroxide / 0 - 5 °C / Green chemistry
3: hydrogenchloride / water / 8 h / Reflux; Green chemistry
View Scheme
methanesulfonic acid
75-75-2

methanesulfonic acid

dabrafenib
1195765-45-7

dabrafenib

N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonic acid
1195768-06-9

N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonic acid

Conditions
ConditionsYield
In isopropyl alcohol at 20℃; for 3h;87%
In water; acetonitrile at 20 - 60℃; Product distribution / selectivity;85.1%
In water; acetonitrile at 20 - 60℃; Solvent;85.1%
methanesulfonic acid
75-75-2

methanesulfonic acid

dabrafenib
1195765-45-7

dabrafenib

N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonate

N-{3-[5-(2-amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide methanesulfonate

Conditions
ConditionsYield
In water; acetonitrile at 50 - 60℃; Solvent; Temperature; Time;85.1%
dabrafenib
1195765-45-7

dabrafenib

N-(5-amino-2-(tert-butyl)-11-fluorobenzo[f]thiazolo[4,5-h]-quinazolin-10-yl)-2,6-difluorobenzenesulfonamide

N-(5-amino-2-(tert-butyl)-11-fluorobenzo[f]thiazolo[4,5-h]-quinazolin-10-yl)-2,6-difluorobenzenesulfonamide

Conditions
ConditionsYield
In tetrahydrofuran at 20℃; for 0.6h; Solvent; UV-irradiation;37%
dabrafenib
1195765-45-7

dabrafenib

levulinic acid
123-76-2

levulinic acid

C28H26F3N5O4S2

C28H26F3N5O4S2

Conditions
ConditionsYield
With dicyclohexyl-carbodiimide In dichloromethane at 40℃;
dabrafenib
1195765-45-7

dabrafenib

C6H4F2O2S

C6H4F2O2S

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Hexamethylphosphorous triamide / tetrahydrofuran / 0.5 h / 20 °C
2: N,N,N′,N′-tetramethyl-N″-tert-butylguanidine / tetrahydrofuran / 4 h / 65 °C
View Scheme
dabrafenib
1195765-45-7

dabrafenib

4-[4-(3-amino-2-fluorophenyl)-2-(1,1-dimethylethyl)-1,3-thiazol-5-yl]-2-pyrimidinamine
1195769-01-7

4-[4-(3-amino-2-fluorophenyl)-2-(1,1-dimethylethyl)-1,3-thiazol-5-yl]-2-pyrimidinamine

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: Hexamethylphosphorous triamide / tetrahydrofuran / 0.5 h / 20 °C
2: N,N,N′,N′-tetramethyl-N″-tert-butylguanidine / tetrahydrofuran / 4 h / 65 °C
3: hydroxylamine / tetrahydrofuran; water / 0.5 h / 20 °C
View Scheme
dabrafenib
1195765-45-7

dabrafenib

N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)benzamide

N-(3-(5-(2-aminopyrimidin-4-yl)-2-(tert-butyl)thiazol-4-yl)-2-fluorophenyl)benzamide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: Hexamethylphosphorous triamide / tetrahydrofuran / 0.5 h / 20 °C
2: N,N,N′,N′-tetramethyl-N″-tert-butylguanidine / tetrahydrofuran / 4 h / 65 °C
3: hydroxylamine / tetrahydrofuran; water / 0.5 h / 20 °C
4: pyridine / tetrahydrofuran; water / 1 h / 20 °C
View Scheme
phenylglyoxylic acid ethyl ester
1603-79-8

phenylglyoxylic acid ethyl ester

dabrafenib
1195765-45-7

dabrafenib

C33H30F3N5O4S2

C33H30F3N5O4S2

Conditions
ConditionsYield
With Hexamethylphosphorous triamide In tetrahydrofuran at 20℃; for 0.5h; chemoselective reaction;
phenylglyoxylic acid ethyl ester
1603-79-8

phenylglyoxylic acid ethyl ester

dabrafenib
1195765-45-7

dabrafenib

C27H26FN5O2S

C27H26FN5O2S

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: Hexamethylphosphorous triamide / tetrahydrofuran / 0.5 h / 20 °C
2: N,N,N′,N′-tetramethyl-N″-tert-butylguanidine / tetrahydrofuran / 4 h / 65 °C
View Scheme
dabrafenib
1195765-45-7

dabrafenib

saccharin
81-07-2

saccharin

C23H20F3N5O2S2*C7H5NO3S

C23H20F3N5O2S2*C7H5NO3S

Conditions
ConditionsYield
In acetonitrile for 0.166667h; Milling;
dabrafenib
1195765-45-7

dabrafenib

(2E)-but-2-enedioic acid
110-17-8

(2E)-but-2-enedioic acid

C23H20F3N5O2S2*0.5C4H4O4

C23H20F3N5O2S2*0.5C4H4O4

Conditions
ConditionsYield
In acetonitrile for 0.166667h; Milling;
succinic acid
110-15-6

succinic acid

dabrafenib
1195765-45-7

dabrafenib

C23H20F3N5O2S2*0.5C4H6O4

C23H20F3N5O2S2*0.5C4H6O4

Conditions
ConditionsYield
In acetonitrile for 0.166667h; Milling;
Adipic acid
124-04-9

Adipic acid

dabrafenib
1195765-45-7

dabrafenib

C23H20F3N5O2S2*0.5C6H10O4

C23H20F3N5O2S2*0.5C6H10O4

Conditions
ConditionsYield
In acetonitrile for 0.166667h; Milling;

Dabrafenib Specification

The Dabrafenib, with the CAS registry number 1195765-45-7, is also known as N-[3-[5-(2-Amino-4-pyrimidinyl)-2-(1,1-dimethylethyl)-4-thiazolyl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide. This chemical's molecular formula is C23H20F3N5O2S2 and molecular weight is 519.56. What's more, its systematic name is N-[3-[5-(2-Aminopyrimidin-4-yl)-2-tert-butyl-thiazol-4-yl]-2-fluoro-phenyl]-2,6-difluoro-benzenesulfonamide. 

Physical properties of Dabrafenib are: (1)ACD/LogP: 2.944; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 93.21; (6)ACD/BCF (pH 7.4): 13.09; (7)ACD/KOC (pH 5.5): 871.91; (8)ACD/KOC (pH 7.4): 122.45; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 147.48 Å2; (13)Index of Refraction: 1.626; (14)Molar Refractivity: 127.358 cm3; (15)Molar Volume: 359.868 cm3; (16)Polarizability: 50.489×10-24cm3; (17)Surface Tension: 61.008 dyne/cm; (18)Density: 1.444 g/cm3; (19)Flash Point: 349.161 °C; (20)Enthalpy of Vaporization: 96.299 kJ/mol; (21)Boiling Point: 653.726 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F
(2)Std. InChI: InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
(3)Std. InChIKey: BFSMGDJOXZAERB-UHFFFAOYSA-N 

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