V6G
概要
| 表記: | 3-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one |
| 組成式: | C48 H48 F2 N10 O5 |
| 電荷: | 0 |
| 化学式量: | 882.956 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-[(1S,2S)-1-(5-[(4S)-2,2-dimethyloxan-4-yl]-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl)-2-methylcyclopropyl]-1,2,4-oxadiazol-5(4H)-one |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{S},2~{S})-1-[5-[(4~{S})-2,2-dimethyloxan-4-yl]-2-[[(4~{S})-2-(4-fluoranyl-3,5-dimethyl-phenyl)-3-[3-(4-fluoranyl-1-methyl-indazol-5-yl)-2-oxidanylidene-imidazol-1-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]indol-1-yl]-2-methyl-cyclopropyl]-4~{H}-1,2,4-oxadiazol-5-one |
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 | c23cc(C1CCOC(C)(C)C1)ccc2n(c(c3)C(N9CCc8c(c(N4C(N(C=C4)c5c(c6c(cc5)n(C)nc6)F)=O)n(c7cc(C)c(c(c7)C)F)n8)C9C)=O)C%11(C=%10NC(=O)ON=%10)CC%11C |
| InChI | InChI | 1.03 | InChI=1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1 |
| InChIKey | InChI | 1.03 | USUWIEBBBWHKNI-KHIFEHGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@]1(n2c(cc3cc(ccc23)[C@H]4CCOC(C)(C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[C@@H]5C)C%11=NOC(=O)N%11 |
| SMILES | CACTVS | 3.385 | C[CH]1C[C]1(n2c(cc3cc(ccc23)[CH]4CCOC(C)(C)C4)C(=O)N5CCc6nn(c7cc(C)c(F)c(C)c7)c(N8C=CN(C8=O)c9ccc%10n(C)ncc%10c9F)c6[CH]5C)C%11=NOC(=O)N%11 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN([C@H]3C)C(=O)c4cc5cc(ccc5n4[C@]6(C[C@@H]6C)C7=NOC(=O)N7)[C@H]8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1F)C)n2c(c3c(n2)CCN(C3C)C(=O)c4cc5cc(ccc5n4C6(CC6C)C7=NOC(=O)N7)C8CCOC(C8)(C)C)N9C=CN(C9=O)c1ccc2c(c1F)cnn2C |
