W39
概要
| 表記: | (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide |
| 組成式: | C22 H23 F3 N8 O |
| 電荷: | 0 |
| 化学式量: | 472.466 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 | (6M)-3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-azanyl-~{N}-[3-(4-azanyl-4-methyl-piperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-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 | 12.01 | FC(F)(F)c1cccnc1c1cnc(N)c(n1)C(=O)Nc1ncccc1N1CCC(C)(N)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34) |
| InChIKey | InChI | 1.06 | XXJXHXJWQSCNPX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC1(N)CCN(CC1)c2cccnc2NC(=O)c3nc(cnc3N)c4ncccc4C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c(cccn4)C(F)(F)F)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(CCN(CC1)c2cccnc2NC(=O)c3c(ncc(n3)c4c(cccn4)C(F)(F)F)N)N |
