CVY
概要
表記: | 4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{N}-[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]-2-(trifluoromethyl)benzamide |
組成式: | C27 H18 F7 N7 O2 |
電荷: | 0 |
化学式量: | 605.466 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 | 4-[[2-fluoranyl-5-(trifluoromethyl)phenyl]carbamoylamino]-~{N}-[3-(1-methylpyrazol-4-yl)-1~{H}-indazol-5-yl]-2-(trifluoromethyl)benzamide |
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/C27H18F7N7O2/c1-41-12-13(11-35-41)23-18-9-15(4-7-21(18)39-40-23)36-24(42)17-5-3-16(10-19(17)27(32,33)34)37-25(43)38-22-8-14(26(29,30)31)2-6-20(22)28/h2-12H,1H3,(H,36,42)(H,39,40)(H2,37,38,43) |
InChIKey | InChI | 1.03 | WTEUURGWUPJVOA-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2n[nH]c3ccc(NC(=O)c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4C(F)(F)F)cc23 |
SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2n[nH]c3ccc(NC(=O)c4ccc(NC(=O)Nc5cc(ccc5F)C(F)(F)F)cc4C(F)(F)F)cc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)c4ccc(cc4C(F)(F)F)NC(=O)Nc5cc(ccc5F)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)c4ccc(cc4C(F)(F)F)NC(=O)Nc5cc(ccc5F)C(F)(F)F |