2VH
概要
| 表記: | (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine |
| 組成式: | C17 H19 F3 N4 O3 S |
| 電荷: | 0 |
| 化学式量: | 416.418 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 | (2R,3S,5R)-5-[2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-2-(2,4,5-trifluorophenyl)tetrahydro-2H-pyran-3-amine |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,5R)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-[2,4,5-tris(fluoranyl)phenyl]oxan-3-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=S(=O)(n1nc2c(c1)CN(C2)C3CC(N)C(OC3)c4cc(F)c(F)cc4F)C |
| InChI | InChI | 1.03 | InChI=1S/C17H19F3N4O3S/c1-28(25,26)24-6-9-5-23(7-16(9)22-24)10-2-15(21)17(27-8-10)11-3-13(19)14(20)4-12(11)18/h3-4,6,10,15,17H,2,5,7-8,21H2,1H3/t10-,15+,17-/m1/s1 |
| InChIKey | InChI | 1.03 | MHALHPKVYBFTTL-TYFHEEPYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)n1cc2CN(Cc2n1)[C@H]3CO[C@@H]([C@@H](N)C3)c4cc(F)c(F)cc4F |
| SMILES | CACTVS | 3.385 | C[S](=O)(=O)n1cc2CN(Cc2n1)[CH]3CO[CH]([CH](N)C3)c4cc(F)c(F)cc4F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)n1cc2c(n1)CN(C2)[C@@H]3C[C@@H]([C@H](OC3)c4cc(c(cc4F)F)F)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)n1cc2c(n1)CN(C2)C3CC(C(OC3)c4cc(c(cc4F)F)F)N |
