467
概要
| 表記: | N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide |
| 組成式: | C17 H15 Cl F4 N6 O |
| 電荷: | 0 |
| 化学式量: | 430.787 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~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)-D-alaninamide |
| OpenEye OEToolkits | 1.9.2 | 2-[[2-(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoranyl-pyrimidin-4-yl]amino]-2-methyl-N-[2,2,2-tris(fluoranyl)ethyl]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 | 12.01 | Fc1c(nc(nc1)c3c2cc(Cl)cnc2nc3)NC(C)(C)C(NCC(F)(F)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H15ClF4N6O/c1-16(2,15(29)26-7-17(20,21)22)28-14-11(19)6-25-13(27-14)10-5-24-12-9(10)3-8(18)4-23-12/h3-6H,7H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28) |
| InChIKey | InChI | 1.03 | GKLOLJGCCXEOJW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F |
| SMILES | CACTVS | 3.385 | CC(C)(Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)NCC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC(C)(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)(C(=O)NCC(F)(F)F)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F |
