KHE
概要
表記: | 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide |
組成式: | C28 H29 F N6 O2 |
電荷: | 0 |
化学式量: | 500.567 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 | 2.0.7 | 1-[(3~{R},4~{R})-4-(cyanomethyl)-3-fluoranyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]-3-(cyclopropylcarbonylamino)pyrazole-4-carboxamide |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C28H29FN6O2/c29-24-18-34(16-19-6-8-21(9-7-19)20-4-2-1-3-5-20)15-13-28(24,12-14-30)35-17-23(25(31)36)26(33-35)32-27(37)22-10-11-22/h1-9,17,22,24H,10-13,15-16,18H2,(H2,31,36)(H,32,33,37)/t24-,28+/m1/s1 |
InChIKey | InChI | 1.03 | MQWQEBHHQHORKK-YWEHKCAJSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1cn(nc1NC(=O)C2CC2)[C@]3(CCN(C[C@H]3F)Cc4ccc(cc4)c5ccccc5)CC#N |
SMILES | CACTVS | 3.385 | NC(=O)c1cn(nc1NC(=O)C2CC2)[C]3(CCN(C[CH]3F)Cc4ccc(cc4)c5ccccc5)CC#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccc(cc2)CN3CC[C@]([C@@H](C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccc(cc2)CN3CCC(C(C3)F)(CC#N)n4cc(c(n4)NC(=O)C5CC5)C(=O)N |