2KW
概要
| 表記: | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile |
| 別名: | Doravirine |
| 組成式: | C17 H11 Cl F3 N5 O3 |
| 電荷: | 0 |
| 化学式量: | 425.749 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 | 3-chloro-5-({1-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl}oxy)benzonitrile |
| OpenEye OEToolkits | 1.7.6 | 3-chloranyl-5-[1-[(4-methyl-5-oxidanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-oxidanylidene-4-(trifluoromethyl)pyridin-3-yl]oxy-benzenecarbonitrile |
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 | FC(F)(F)C2=C(Oc1cc(C#N)cc(Cl)c1)C(=O)N(C=C2)CC3=NNC(=O)N3C |
| InChI | InChI | 1.03 | InChI=1S/C17H11ClF3N5O3/c1-25-13(23-24-16(25)28)8-26-3-2-12(17(19,20)21)14(15(26)27)29-11-5-9(7-22)4-10(18)6-11/h2-6H,8H2,1H3,(H,24,28) |
| InChIKey | InChI | 1.03 | ZIAOVIPSKUPPQW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CN1C(=O)NN=C1CN2C=CC(=C(Oc3cc(Cl)cc(c3)C#N)C2=O)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN1C(=NNC1=O)CN2C=CC(=C(C2=O)Oc3cc(cc(c3)Cl)C#N)C(F)(F)F |
