WIQ
概要
| 表記: | 3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide |
| 組成式: | C26 H30 Cl N7 O3 |
| 電荷: | 0 |
| 化学式量: | 524.014 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-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-[2-(6-chloranyl-1-cyclopropyl-benzimidazol-5-yl)ethynyl]-1-[(3~{S},5~{R})-5-(methoxymethyl)-1-propanoyl-pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide |
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 | CCC(=O)N1CC(CC1COC)n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C26H30ClN7O3/c1-4-23(35)32-12-17(10-18(32)13-37-3)34-26(29-2)24(25(28)36)20(31-34)8-5-15-9-21-22(11-19(15)27)33(14-30-21)16-6-7-16/h9,11,14,16-18,29H,4,6-7,10,12-13H2,1-3H3,(H2,28,36)/t17-,18+/m0/s1 |
| InChIKey | InChI | 1.06 | ZYRPDGRQBLKEPY-ZWKOTPCHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1C[C@H](C[C@@H]1COC)n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC |
| SMILES | CACTVS | 3.385 | CCC(=O)N1C[CH](C[CH]1COC)n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1C[C@H](C[C@@H]1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(cn4)C5CC5)C(=O)N)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CC(CC1COC)n2c(c(c(n2)C#Cc3cc4c(cc3Cl)n(cn4)C5CC5)C(=O)N)NC |
