UTT
概要
| 表記: | 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 別名: | 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 組成式: | C17 H14 Cl F2 N5 O |
| 電荷: | 0 |
| 化学式量: | 377.776 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 | 2-[[4-chloranyl-2,6-bis(fluoranyl)phenyl]methylamino]-7-oxidanylidene-5-propyl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,23H,2-3,8H2,1H3,(H,22,24) |
| InChIKey | InChI | 1.03 | SFUVDTPAOHEGCQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1 |
| SMILES | CACTVS | 3.385 | CCCC1=CC(=O)n2nc(NCc3c(F)cc(Cl)cc3F)c(C#N)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1=CC(=O)n2c(c(c(n2)NCc3c(cc(cc3F)Cl)F)C#N)N1 |
