CRJ
概要
| 表記: | N-(1-CYANOCYCLOPROPYL)-3-({[(2S)-5-OXOPYRROLIDIN-2-YL]METHYL}SULFONYL)-N~2~-[(1S)-2,2,2-TRIFLUORO-1-(4-FLUOROPHENYL)ETH YL]-L-ALANINAMIDE |
| 別名: | N-(1-CYANO-CYCLOPROPYL)-3-(5-OXO-PYRROLIDIN-2-YLMETHANESULFONYL)-2-[2,2,2-TR IFLUORO-1-(4-FLUORO-PHENYL)-ETHYLAMINO]-PROPIONAMIDE |
| 組成式: | C20 H22 F4 N4 O4 S |
| 電荷: | 0 |
| 化学式量: | 490.472 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | N-(1-cyanocyclopropyl)-3-({[(2S)-5-oxopyrrolidin-2-yl]methyl}sulfonyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-L-alaninamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-N-(1-cyanocyclopropyl)-3-[[(2S)-5-oxopyrrolidin-2-yl]methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide |
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 | 10.04 | O=C3NC(CS(=O)(=O)CC(C(=O)NC1(C#N)CC1)NC(c2ccc(F)cc2)C(F)(F)F)CC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | Fc1ccc(cc1)[C@H](N[C@@H](C[S](=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F |
| SMILES | CACTVS | 3.341 | Fc1ccc(cc1)[CH](N[CH](C[S](=O)(=O)C[CH]2CCC(=O)N2)C(=O)NC3(CC3)C#N)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1[C@@H](C(F)(F)F)N[C@@H](CS(=O)(=O)C[C@@H]2CCC(=O)N2)C(=O)NC3(CC3)C#N)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(C(F)(F)F)NC(CS(=O)(=O)CC2CCC(=O)N2)C(=O)NC3(CC3)C#N)F |
| InChI | InChI | 1.03 | InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1 |
| InChIKey | InChI | 1.03 | JLPXDVXMMYRTKN-ZOBUZTSGSA-N |
