34W
概要
| 表記: | N-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide |
| 組成式: | C23 H25 F3 N6 O2 |
| 電荷: | 0 |
| 化学式量: | 474.479 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-{2-[(1S,4R)-6-{[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-1,2,3,4-tetrahydro-1,4-epiminonaphthalen-9-yl]-2-oxoethyl}acetamide |
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)c1c(nc(nc1)Nc2cc3c(cc2)C4N(C(=O)CNC(=O)C)C3CC4)NC5CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | RYYNGWLOYLRZLK-RBUKOAKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23 |
| SMILES | CACTVS | 3.385 | CC(=O)NCC(=O)N1[CH]2CC[CH]1c3cc(Nc4ncc(c(NC5CCC5)n4)C(F)(F)F)ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NCC(=O)N1C2CCC1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F |
