CQE
概要
| 表記: | N-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide |
| 組成式: | C30 H28 F3 N5 O3 S2 |
| 電荷: | 0 |
| 化学式量: | 627.7 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-{4-[2-(1-cyclopropylpiperidin-4-yl)-4-(3-{[(2,5-difluorophenyl)sulfonyl]amino}-2-fluorophenyl)-1,3-thiazol-5-yl]pyridin-2-yl}acetamide |
| OpenEye OEToolkits | 1.7.6 | N-[4-[4-[3-[[2,5-bis(fluoranyl)phenyl]sulfonylamino]-2-fluoranyl-phenyl]-2-(1-cyclopropylpiperidin-4-yl)-1,3-thiazol-5-yl]pyridin-2-yl]ethanamide |
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 | Fc1cc(c(F)cc1)S(=O)(=O)Nc6cccc(c2nc(sc2c3ccnc(NC(=O)C)c3)C5CCN(C4CC4)CC5)c6F |
| InChI | InChI | 1.03 | InChI=1S/C30H28F3N5O3S2/c1-17(39)35-26-15-19(9-12-34-26)29-28(36-30(42-29)18-10-13-38(14-11-18)21-6-7-21)22-3-2-4-24(27(22)33)37-43(40,41)25-16-20(31)5-8-23(25)32/h2-5,8-9,12,15-16,18,21,37H,6-7,10-11,13-14H2,1H3,(H,34,35,39) |
| InChIKey | InChI | 1.03 | WXOCHOSJBRDQIZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6 |
| SMILES | CACTVS | 3.385 | CC(=O)Nc1cc(ccn1)c2sc(nc2c3cccc(N[S](=O)(=O)c4cc(F)ccc4F)c3F)C5CCN(CC5)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4)c5cccc(c5F)NS(=O)(=O)c6cc(ccc6F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)Nc1cc(ccn1)c2c(nc(s2)C3CCN(CC3)C4CC4)c5cccc(c5F)NS(=O)(=O)c6cc(ccc6F)F |
