3I3
概要
| 表記: | 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
| 組成式: | C19 H20 F3 N5 O2 S |
| 電荷: | 0 |
| 化学式量: | 439.455 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 | 4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine |
| OpenEye OEToolkits | 2.0.7 | 4-(7-methylsulfonyl-1~{H}-indol-3-yl)-~{N}-[(3~{S})-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-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 | CS(=O)(=O)c1cccc2c1[NH]cc2c1nc(ncc1C(F)(F)F)NC1CCCNC1 |
| InChI | InChI | 1.03 | InChI=1S/C19H20F3N5O2S/c1-30(28,29)15-6-2-5-12-13(9-24-17(12)15)16-14(19(20,21)22)10-25-18(27-16)26-11-4-3-7-23-8-11/h2,5-6,9-11,23-24H,3-4,7-8H2,1H3,(H,25,26,27)/t11-/m0/s1 |
| InChIKey | InChI | 1.03 | NUMHIIKAGFNIFT-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1cccc2c1[nH]cc2c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1cccc2c1[nH]cc2c3nc(N[CH]4CCCNC4)ncc3C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1cccc2c1[nH]cc2c3c(cnc(n3)N[C@H]4CCCNC4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1cccc2c1[nH]cc2c3c(cnc(n3)NC4CCCNC4)C(F)(F)F |
