4I0
概要
| 表記: | 2-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-carbonitrile |
| 組成式: | C30 H34 F2 N8 O S |
| 電荷: | 0 |
| 化学式量: | 592.706 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-[[2-ethyl-6-[4-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]-2-oxidanylidene-ethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methyl-amino]-4-(4-fluorophenyl)-2,3-dihydro-1,3-thiazole-5-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/C30H34F2N8OS/c1-3-24-29(36(2)30-35-28(25(16-33)42-30)20-4-6-21(31)7-5-20)40-18-23(8-9-26(40)34-24)38-14-12-37(13-15-38)19-27(41)39-11-10-22(32)17-39/h4-9,18,22,30,35H,3,10-15,17,19H2,1-2H3/t22-,30+/m1/s1 |
| InChIKey | InChI | 1.03 | HIEJMXWIPDOGLP-RCRUUEGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc2ccc(cn2c1N(C)[C@@H]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[C@@H](F)C6 |
| SMILES | CACTVS | 3.385 | CCc1nc2ccc(cn2c1N(C)[CH]3NC(=C(S3)C#N)c4ccc(F)cc4)N5CCN(CC5)CC(=O)N6CC[CH](F)C6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CC[C@H](C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(n2cc(ccc2n1)N3CCN(CC3)CC(=O)N4CCC(C4)F)N(C)C5NC(=C(S5)C#N)c6ccc(cc6)F |
