W3I
概要
| 表記: | (1S)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol |
| 組成式: | C22 H28 F3 N5 O3 |
| 電荷: | 0 |
| 化学式量: | 467.485 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (1~{S})-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2-methyl-propan-1-ol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C22H28F3N5O3/c1-13(2)17(31)19-28-15(14-7-16(18(26)27-8-14)33-22(23,24)25)9-30(19)21-10-20(11-21,12-21)29-3-5-32-6-4-29/h7-9,13,17,31H,3-6,10-12H2,1-2H3,(H2,26,27)/t17-,20-,21+/m0/s1 |
| InChIKey | InChI | 1.06 | KAUITHCNCVKECM-DZFGPLHGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](O)c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cnc(N)c(OC(F)(F)F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1nc(cn1C23CC(C2)(C3)N4CCOCC4)c5cc(c(nc5)N)OC(F)(F)F)O |
