EG7
概要
| 表記: | (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid |
| 組成式: | C24 H26 Cl F2 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 489.945 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,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-({3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl}methyl)-2-methylpiperidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R},4~{R})-1-[(3-chloranyl-2-fluoranyl-phenyl)methyl]-4-[[3-fluoranyl-6-[(5-methyl-1~{H}-pyrazol-3-yl)amino]pyridin-2-yl]methyl]-2-methyl-piperidine-4-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 | c1(cccc(c1F)Cl)CN2CCC(C(=O)O)(CC2C)Cc3c(ccc(n3)Nc4cc(C)nn4)F |
| InChI | InChI | 1.03 | InChI=1S/C24H26ClF2N5O2/c1-14-10-21(31-30-14)29-20-7-6-18(26)19(28-20)12-24(23(33)34)8-9-32(15(2)11-24)13-16-4-3-5-17(25)22(16)27/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,33,34)(H2,28,29,30,31)/t15-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | YQQZZYYQTCPEAS-OYLFLEFRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4cc(C)[nH]n4)ccc3F)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(n[nH]1)Nc2ccc(c(n2)C[C@]3(CCN([C@@H](C3)C)Cc4cccc(c4F)Cl)C(=O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(n[nH]1)Nc2ccc(c(n2)CC3(CCN(C(C3)C)Cc4cccc(c4F)Cl)C(=O)O)F |
