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280118-23-2

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Basic Information
CAS No.: 280118-23-2
Name: BMS-740808
Molecular Structure:
Molecular Structure of 280118-23-2 (BMS-740808)
Formula: C31H27F3N6O3
Molecular Weight: 588.59
Synonyms: 1-(3-AMINO-1,2-BENZ[D]ISOXAZOL-5-YL)-3-TRIFLUOROMETHYL-6-[4-[2-[[(3R)-3-HYDROXY-1-PYRROLIDINYL]METHYL]PHENYL]PHENYL]-1,4,5,6-TETRAHYDRO-7H-PYRAZOLO[3,4-C]PYRIDIN-7-ONE
Density: 1.52 g/cm3
Boiling Point: 810.3 °C at 760 mmHg
Flash Point: 443.9 °C
PSA: 114.38000
LogP: 4.98400
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Specification

This chemical is called BMS-740808, and its systematic name is 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}biphenyl-4-yl)-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one. With the molecular formula of C31H27F3N6O3, its molecular weight is 588.59. The CAS registry number of this chemical is 280118-23-2.

Other characteristics of the BMS-740808 can be summarised as followings: (1)ACD/LogP: 1.54; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.28; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 9.09; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 79.87 Å2; (13)Index of Refraction: 1.712; (14)Molar Refractivity: 150.7 cm3; (15)Molar Volume: 384.6 cm3; (16)Polarizability: 59.74×10-24cm3; (17)Surface Tension: 58.2 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 443.9 °C; (20)Enthalpy of Vaporization: 123.51 kJ/mol; (21)Boiling Point: 810.3 °C at 760 mmHg; (22)Vapour Pressure: 9.62E-28 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: FC(F)(F)c7nn(c2cc1c(onc1N)cc2)c6C(=O)N(c5ccc(c3ccccc3CN4CC[C@@H](O)C4)cc5)CCc67
2.InChI: InChI=1/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1
3.InChIKey: DFRIQJHMGZBFOM-JOCHJYFZBV