LGK
概要
| 表記: | 6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE |
| 組成式: | C28 H21 F3 N6 O4 S |
| 電荷: | 0 |
| 化学式量: | 594.564 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 | 1.6.1 | 6-[4-(2-methylsulfonylphenyl)phenyl]-1-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one |
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_CANONICAL | CACTVS | 3.352 | C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O |
| SMILES | CACTVS | 3.352 | C[S](=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CS(=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CS(=O)(=O)c1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C6=NNC(=O)N6)C3=O |
| InChI | InChI | 1.03 | InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39) |
| InChIKey | InChI | 1.03 | LOIQROHBNJYIKB-UHFFFAOYSA-N |
