AC480 (BMS-599626)

The Carbamic acid, N-[4-[[1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-, (3S)-3-morpholinylmethyl ester, with the CAS registry number 714971-09-2, is also known as BMS 599626. It belongs to the product categories of Aromatics; Heterocycles; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C₂₇H₂₇FN₈O₃ and molecular weight is 530.56. What's more, its systematic name is called (3S)-3-Morpholinylmethyl (4-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl)carbamate.

Physical properties about Carbamic acid, N-[4-[[1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-, (3S)-3-morpholinylmethyl ester are: (1)ACD/LogP: 2.631; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): 1.80; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 8.64; (7)ACD/KOC (pH 5.5): 3.97; (8)ACD/KOC (pH 7.4): 94.43; (9)#H bond acceptors: 11; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 119.63 Å²; (13)Index of Refraction: 1.72; (14)Molar Refractivity: 141.241 cm³; (15)Molar Volume: 357.563 cm³; (16)Polarizability: 55.992×10^-24cm³; (17)Surface Tension: 59.133 dyne/cm; (18)Density: 1.484 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc6ncnn4c6c(c(c4)NC(=O)OC[C@H]5NCCOC5)C
(2) InChI: InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
(3) InChIKey: LUJZZYWHBDHDQX-QFIPXVFZSA-N