O5O
概要
| 表記: | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide |
| 組成式: | C34 H32 F3 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 599.645 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 | (2P)-2-(isoquinolin-4-yl)-1-[(1s,3R)-3-(methylcarbamoyl)cyclobutyl]-N-{(1S)-1-[4-(trifluoromethyl)phenyl]butyl}-1H-benzimidazole-7-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-~{N}-[(1~{S})-1-[4-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide |
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 | FC(F)(F)c1ccc(cc1)C(CCC)NC(=O)c1cccc2nc(c3cncc4ccccc43)n(c12)C1CC(C1)C(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C34H32F3N5O2/c1-3-7-28(20-12-14-23(15-13-20)34(35,36)37)41-33(44)26-10-6-11-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22,24,28H,3,7,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22-,24+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | FOWCQWSLGBHNCT-SAYMBASOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H](NC(=O)c1cccc2nc(n([C@H]3C[C@H](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCC[CH](NC(=O)c1cccc2nc(n([CH]3C[CH](C3)C(=O)NC)c12)c4cncc5ccccc45)c6ccc(cc6)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(c1ccc(cc1)C(F)(F)F)NC(=O)c2cccc3c2n(c(n3)c4cncc5c4cccc5)C6CC(C6)C(=O)NC |
