SIQ
概要
| 表記: | methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
| 組成式: | C22 H25 F2 N7 O3 |
| 電荷: | 0 |
| 化学式量: | 473.476 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 | methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
| OpenEye OEToolkits | 2.0.7 | methyl (1~{S},4~{S})-5-[6-(2-azabicyclo[2.1.1]hexan-2-yl)-4-[5-azanyl-6-[bis(fluoranyl)methoxy]pyrazin-2-yl]pyridin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate |
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 | FC(F)Oc1nc(cnc1N)c1cc(nc(c1)N1CC2CC1C2)N1CC2CC1CN2C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C22H25F2N7O3/c1-33-22(32)31-10-14-6-15(31)9-30(14)18-5-12(4-17(28-18)29-8-11-2-13(29)3-11)16-7-26-19(25)20(27-16)34-21(23)24/h4-5,7,11,13-15,21H,2-3,6,8-10H2,1H3,(H2,25,26)/t11-,13+,14-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | APYQWPISTZCVOT-ATGSNQNLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6 |
| SMILES | CACTVS | 3.385 | COC(=O)N1C[CH]2C[CH]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(N)c(OC(F)F)n6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COC(=O)N1C[C@@H]2C[C@H]1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC(=O)N1CC2CC1CN2c3cc(cc(n3)N4CC5CC4C5)c6cnc(c(n6)OC(F)F)N |
