DKV
概要
| 表記: | 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
| 組成式: | C22 H21 Cl F2 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 434.864 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 | 2-{(S)-(2-chlorophenyl)[(4,4-difluorocyclohexyl)methoxy]methyl}-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 2-[(~{S})-[4,4-bis(fluoranyl)cyclohexyl]methoxy-(2-chlorophenyl)methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid |
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 | c2(nc1c(C(=O)O)ccnc1c2)C(c3ccccc3Cl)OCC4CCC(F)(CC4)F |
| InChI | InChI | 1.03 | InChI=1S/C22H21ClF2N2O3/c23-16-4-2-1-3-14(16)20(30-12-13-5-8-22(24,25)9-6-13)18-11-17-19(27-18)15(21(28)29)7-10-26-17/h1-4,7,10-11,13,20,27H,5-6,8-9,12H2,(H,28,29)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | OZTBUBVWGCXOMR-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccnc2cc([nH]c12)[C@@H](OCC3CCC(F)(F)CC3)c4ccccc4Cl |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccnc2cc([nH]c12)[CH](OCC3CCC(F)(F)CC3)c4ccccc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)[C@@H](c2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)C(c2cc3c([nH]2)c(ccn3)C(=O)O)OCC4CCC(CC4)(F)F)Cl |
