T06
概要
表記: | 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
組成式: | C20 H22 F N3 O2 |
電荷: | 0 |
化学式量: | 355.406 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 | 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-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 |
InChI | InChI | 1.03 | InChI=1S/C20H22FN3O2/c1-4-12(5-2)18-17-16(20(25)26)11-14(6-3)22-19(17)24(23-18)15-9-7-13(21)8-10-15/h7-12H,4-6H2,1-3H3,(H,25,26) |
InChIKey | InChI | 1.03 | IJUSQKANLCHLHY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13 |
SMILES | CACTVS | 3.385 | CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=O)c13 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(CC)CC)C(=O)O |