845
概要
| 表記: | N-(3-{5-[5-(1H-INDOL-4-YL)-1,3,4-OXADIAZOL-2-YL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL}BENZYL)-L-ALANINAMIDE |
| 組成式: | C24 H22 F3 N7 O2 |
| 電荷: | 0 |
| 化学式量: | 497.472 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 | (2S)-2-amino-N-[[3-[5-[5-(1H-indol-4-yl)-3H-1,3,4-oxadiazol-2-ylidene]-3-(trifluoromethyl)-2H-pyrazol-1-yl]phenyl]methyl]propanamide |
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[C@H](N)C(=O)NCc1cccc(c1)N\2NC(=CC\2=C3\NN=C(O3)c4cccc5[nH]ccc45)C(F)(F)F |
| SMILES | CACTVS | 3.352 | C[CH](N)C(=O)NCc1cccc(c1)N2NC(=CC2=C3NN=C(O3)c4cccc5[nH]ccc45)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@@H](C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC(C(=O)NCc1cccc(c1)N2C(=C3NN=C(O3)c4cccc5c4cc[nH]5)C=C(N2)C(F)(F)F)N |
| InChI | InChI | 1.03 | InChI=1S/C24H22F3N7O2/c1-13(28)21(35)30-12-14-4-2-5-15(10-14)34-19(11-20(33-34)24(25,26)27)23-32-31-22(36-23)17-6-3-7-18-16(17)8-9-29-18/h2-11,13,29,32-33H,12,28H2,1H3,(H,30,35)/b23-19-/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | AIYASLHMGKXCHQ-NTBIESDESA-N |
