UL0
概要
| 表記: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid |
| 組成式: | C32 H47 F N4 O2 |
| 電荷: | 0 |
| 化学式量: | 538.74 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 | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-[[(3~{S},4~{S})-3-(3-fluorophenyl)-4-[[4-(2,4,5-triethylpyrazol-3-yl)piperidin-1-yl]methyl]pyrrolidin-1-yl]methyl]cyclopentane-1-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 | CCc1nn(CC)c(c1CC)C1CCN(CC2CN(CC3(CCCC3)C(=O)O)CC2c2cccc(F)c2)CC1 |
| InChI | InChI | 1.06 | InChI=1S/C32H47FN4O2/c1-4-27-29(5-2)34-37(6-3)30(27)23-12-16-35(17-13-23)19-25-20-36(22-32(31(38)39)14-7-8-15-32)21-28(25)24-10-9-11-26(33)18-24/h9-11,18,23,25,28H,4-8,12-17,19-22H2,1-3H3,(H,38,39)/t25-,28+/m0/s1 |
| InChIKey | InChI | 1.06 | PCCHYTAFAXFIAW-LBNVMWSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCn1nc(CC)c(CC)c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(F)c4)CC5(CCCC5)C(O)=O |
| SMILES | CACTVS | 3.385 | CCn1nc(CC)c(CC)c1C2CCN(CC2)C[CH]3CN(C[CH]3c4cccc(F)c4)CC5(CCCC5)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(nn(c1C2CCN(CC2)C[C@H]3CN(C[C@@H]3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(nn(c1C2CCN(CC2)CC3CN(CC3c4cccc(c4)F)CC5(CCCC5)C(=O)O)CC)CC |
