A1AI4

2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile

Created:2024-03-29
Last modified:  2025-03-26

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count61
Aromatic Bond Count18
2D diagram of A1AI4
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Chemical Component Summary

Name2-methyl-2-(6-{4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl}-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-8-yl)propanenitrile
Systematic Name (OpenEye OEToolkits)2-methyl-2-[6-[4-[(2~{S})-1,1,1-tris(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]carbonyl-5,11-dihydropyrido[2,3-b][1,5]benzodiazepin-8-yl]propanenitrile
FormulaC26 H23 F3 N4 O2
Molecular Weight480.482
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)C(C)(O)c1ccc(cc1)C(=O)N1Cc2cccnc2Nc2ccc(cc21)C(C)(C)C#N
SMILESCACTVS3.385CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C](C)(O)C(F)(F)F)c2c1
SMILESOpenEye OEToolkits2.0.7CC(C)(C#N)c1ccc2c(c1)N(Cc3cccnc3N2)C(=O)c4ccc(cc4)C(C)(C(F)(F)F)O
Canonical SMILESCACTVS3.385 CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)c4ccc(cc4)[C@](C)(O)C(F)(F)F)c2c1
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@](c1ccc(cc1)C(=O)N2Cc3cccnc3Nc4c2cc(cc4)C(C)(C)C#N)(C(F)(F)F)O
InChIInChI1.06 InChI=1S/C26H23F3N4O2/c1-24(2,15-30)19-10-11-20-21(13-19)33(14-17-5-4-12-31-22(17)32-20)23(34)16-6-8-18(9-7-16)25(3,35)26(27,28)29/h4-13,35H,14H2,1-3H3,(H,31,32)/t25-/m0/s1
InChIKeyInChI1.06 ARTKCJPBKAKQRY-VWLOTQADSA-N