5WF
概要
| 表記: | 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide |
| 組成式: | C29 H28 F3 N7 O3 |
| 電荷: | 0 |
| 化学式量: | 579.573 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 | 2.0.4 | 4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide |
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/C29H28F3N7O3/c1-28(15-42-16-28)27(41)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(40)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,40)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | AHBFBRPGNOVEBK-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
| SMILES | CACTVS | 3.385 | CC1(COC1)C(=O)N2CCC[CH](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4n3ccnc4N)c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1(COC1)C(=O)N2CCCC(C2)c3nc(c4n3ccnc4N)c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F |
