EBI
概要
| 表記: | 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-proli namide |
| 別名: | BMS-754807 |
| 組成式: | C23 H24 F N9 O |
| 電荷: | 0 |
| 化学式量: | 461.495 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 11.02 | 1-{4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methyl-L-prolinamide |
| OpenEye OEToolkits | 1.6.1 | (2S)-1-[4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(6-fluoropyridin-3-yl)-2-methyl-pyrrolidine-2-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 | 11.02 | Fc1ncc(cc1)NC(=O)C6(N(c3nn2c(ccc2)c(n3)Nc4cc(nn4)C5CC5)CCC6)C |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6 |
| SMILES | CACTVS | 3.352 | C[C]1(CCCN1c2nn3cccc3c(Nc4[nH]nc(c4)C5CC5)n2)C(=O)Nc6ccc(F)nc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@]1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1(CCCN1c2nc(c3cccn3n2)Nc4cc(n[nH]4)C5CC5)C(=O)Nc6ccc(nc6)F |
| InChI | InChI | 1.03 | InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | LQVXSNNAFNGRAH-QHCPKHFHSA-N |
