72F
概要
表記: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide |
別名: | N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor, bound form |
組成式: | C31 H27 F3 N6 O3 |
電荷: | 0 |
化学式量: | 588.58 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide |
OpenEye OEToolkits | 2.0.5 | ~{N}-[3-[2-[6-[(2~{S})-2-cyano-3-(methylamino)-3-oxidanylidene-propyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c4(C#Cc1c(ccc(c1)NC(=O)c2cccc(c2)C(F)(F)F)C)c3cncnc3n(CCOC)c4CC(C#N)C(=O)NC |
InChI | InChI | 1.03 | InChI=1S/C31H27F3N6O3/c1-19-7-9-24(39-30(42)21-5-4-6-23(13-21)31(32,33)34)14-20(19)8-10-25-26-17-37-18-38-28(26)40(11-12-43-3)27(25)15-22(16-35)29(41)36-2/h4-7,9,13-14,17-18,22H,11-12,15H2,1-3H3,(H,36,41)(H,39,42)/t22-/m0/s1 |
InChIKey | InChI | 1.03 | JDCJZTAGQPRSAO-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N |
SMILES | CACTVS | 3.385 | CNC(=O)[CH](Cc1n(CCOC)c2ncncc2c1C#Cc3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1ccc(cc1C#Cc2c3cncnc3n(c2C[C@@H](C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.5 | Cc1ccc(cc1C#Cc2c3cncnc3n(c2CC(C#N)C(=O)NC)CCOC)NC(=O)c4cccc(c4)C(F)(F)F |