5WH
概要
| 表記: | 4-[8-azanyl-3-[(3~{R},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide |
| 組成式: | C29 H27 F4 N7 O2 |
| 電荷: | 0 |
| 化学式量: | 581.564 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},6~{S})-1-cyclopropylcarbonyl-6-methyl-piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-3-fluoranyl-~{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/C29H27F4N7O2/c1-15-2-3-18(14-40(15)28(42)16-4-5-16)26-38-23(24-25(34)36-10-11-39(24)26)20-7-6-17(12-21(20)30)27(41)37-22-13-19(8-9-35-22)29(31,32)33/h6-13,15-16,18H,2-5,14H2,1H3,(H2,34,36)(H,35,37,41)/t15-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | JUSWPUDQOKINJO-MAUKXSAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](CN1C(=O)C2CC2)c3nc(c4ccc(cc4F)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H]1CC[C@H](CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c5ccc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1CCC(CN1C(=O)C2CC2)c3nc(c4n3ccnc4N)c5ccc(cc5F)C(=O)Nc6cc(ccn6)C(F)(F)F |
