Product Name

  • Name

    N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo[2,3-B]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonaMide

  • EINECS
  • CAS No. 918504-65-1
  • Article Data13
  • CAS DataBase
  • Density 1.474 g/cm3
  • Solubility
  • Melting Point
  • Formula C23H18ClF2N3O3S
  • Boiling Point
  • Molecular Weight 489.93
  • Flash Point
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 918504-65-1 (N-(3-(5-(4-Chlorophenyl)-1H-pyrrolo[2,3-B]pyridine-3-carbonyl)-2,4-difluorophenyl)propane-1-sulfonaMide)
  • Hazard Symbols
  • Synonyms PLX4032;RO5185426;N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide;1-Propanesulfonamide, N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-;Zelboraf;
  • PSA 100.30000
  • LogP 6.69800

Vemurafenib Specification

The Vemurafenib, with the CAS registry number 918504-65-1, is also known as 1-Propanesulfonamide, N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-difluorophenyl]-. This chemical's molecular formula is C23H18ClF2N3O3S and molecular weight is 489.92. What's more, its systematic name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide. Its classification codes are: (1)Antineoplastic; (2)Antineoplastic Agents. It is a B-Raf enzyme inhibitor developed by Plexxikon and Hoffmann–La Roche for the treatment of late-stage melanoma. 

Physical properties of Vemurafenib are: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.037; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 666.277; (6)ACD/BCF (pH 7.4): 65.465; (7)ACD/KOC (pH 5.5): 3510.723; (8)ACD/KOC (pH 7.4): 344.947; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 100.3 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 121.603 cm3; (15)Molar Volume: 332.367 cm3; (16)Polarizability: 48.207×10-24cm3; (17)Surface Tension: 61.198 dyne/cm; (18)Density: 1.474 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F
(2)Std. InChI: InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
(3)Std. InChIKey: GPXBXXGIAQBQNI-UHFFFAOYSA-N 

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