P8V
概要
| 表記: | 2-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
| 組成式: | C31 H25 F N4 O4 S3 |
| 電荷: | 0 |
| 化学式量: | 632.748 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-[5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-3-{3-[(5-methylthiophen-2-yl)ethynyl]phenyl}-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[5-(cyclopropylmethyl)-4-[(3-fluoranyl-4-sulfamoyl-phenyl)methyl]-3-[3-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]pyrazol-1-yl]-1,3-thiazole-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 | C(c1ccc(C)s1)#Cc2cccc(c2)c3nn(c(c3Cc4cc(c(S(N)(=O)=O)cc4)F)CC5CC5)c6nc(cs6)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H25FN4O4S3/c1-18-5-10-23(42-18)11-8-19-3-2-4-22(13-19)29-24(14-21-9-12-28(25(32)15-21)43(33,39)40)27(16-20-6-7-20)36(35-29)31-34-26(17-41-31)30(37)38/h2-5,9-10,12-13,15,17,20H,6-7,14,16H2,1H3,(H,37,38)(H2,33,39,40) |
| InChIKey | InChI | 1.03 | LZIKVHXLVMNROK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | Cc1sc(cc1)C#Cc2cccc(c2)c3nn(c4scc(n4)C(O)=O)c(CC5CC5)c3Cc6ccc(c(F)c6)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(s1)C#Cc2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N |
