7KG
概要
| 表記: | 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one |
| 組成式: | C17 H21 F N6 O |
| 電荷: | 0 |
| 化学式量: | 344.387 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 | 6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one |
| OpenEye OEToolkits | 2.0.6 | 6-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-7-fluoranyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one |
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 | c1(cn(C)nc1)c2c4c(c(c(n2)NC3CCCCC3N)F)CNC4=O |
| InChI | InChI | 1.03 | InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1 |
| InChIKey | InChI | 1.03 | MJHOMTRKVMKCNE-NWDGAFQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c4CNC(=O)c24 |
| SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2nc(N[CH]3CCCC[CH]3N)c(F)c4CNC(=O)c24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)c2c3c(c(c(n2)N[C@@H]4CCCC[C@@H]4N)F)CNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cn1cc(cn1)c2c3c(c(c(n2)NC4CCCCC4N)F)CNC3=O |
