YXG
概要
| 表記: | Milvexian |
| 別名: | BMS-986177 (6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one |
| 組成式: | C28 H23 Cl2 F2 N9 O2 |
| 電荷: | 0 |
| 化学式量: | 626.444 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 | (6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one |
| OpenEye OEToolkits | 2.0.7 | (9~{R},13~{S})-3-[bis(fluoranyl)methyl]-13-[4-[5-chloranyl-2-(4-chloranyl-1,2,3-triazol-1-yl)phenyl]-6-oxidanylidene-pyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.0^{2,6}]octadeca-1(17),2(6),4,14(18),15-pentaen-8-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 | Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2 |
| InChI | InChI | 1.03 | InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | FSWFYCYPTDLKON-CMJOXMDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCCC(c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl |
