BC7
概要
| 表記: | 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone |
| 組成式: | C32 H44 F3 N5 O4 S |
| 電荷: | 0 |
| 化学式量: | 651.783 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 | 2.0.6 | 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone |
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/C32H44F3N5O4S/c1-21(41)39-15-10-27-25(19-39)30(36-40(27)18-24(42)17-37-13-8-23(9-14-37)31(2,3)44)22-6-7-26(32(33,34)35)28(16-22)45-20-29(43)38-11-4-5-12-38/h6-7,16,23-24,42,44H,4-5,8-15,17-20H2,1-3H3/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | QMRXULKWYQUBRF-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N1CCc2n(C[C@H](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1 |
| SMILES | CACTVS | 3.385 | CC(=O)N1CCc2n(C[CH](O)CN3CCC(CC3)C(C)(C)O)nc(c4ccc(c(SCC(=O)N5CCCC5)c4)C(F)(F)F)c2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2c(c(nn2C[C@@H](CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)N1CCc2c(c(nn2CC(CN3CCC(CC3)C(C)(C)O)O)c4ccc(c(c4)SCC(=O)N5CCCC5)C(F)(F)F)C1 |
