0J8
概要
| 表記: | N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine |
| 組成式: | C23 H21 F3 N8 O2 |
| 電荷: | 0 |
| 化学式量: | 498.46 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-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.7.6 | N-[(3-nitrophenyl)methyl]-6-(1-piperidin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine |
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 | [O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn(nc2)C3CCNCC3)cc45)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C23H21F3N8O2/c24-23(25,26)22-31-20(28-10-14-2-1-3-18(8-14)34(35)36)19-9-15(11-29-21(19)32-22)16-12-30-33(13-16)17-4-6-27-7-5-17/h1-3,8-9,11-13,17,27H,4-7,10H2,(H,28,29,31,32) |
| InChIKey | InChI | 1.03 | OIYLUARXJZNDPY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | [O-][N+](=O)c1cccc(CNc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)(F)F)c1 |
| SMILES | CACTVS | 3.370 | [O-][N+](=O)c1cccc(CNc2nc(nc3ncc(cc23)c4cnn(c4)C5CCNCC5)C(F)(F)F)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)[N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F)c4cnn(c4)C5CCNCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)[N+](=O)[O-])CNc2c3cc(cnc3nc(n2)C(F)(F)F)c4cnn(c4)C5CCNCC5 |
