7FX
概要
表記: | [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone |
組成式: | C14 H12 F3 N3 O3 |
電荷: | 0 |
化学式量: | 327.259 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 | 2.0.6 | [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone |
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/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1 |
InChIKey | InChI | 1.03 | LQNBNBOAGAFNTE-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F |
SMILES | CACTVS | 3.385 | Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F)F |