KXY
Summary
| Name: | (2R)-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-(1,3-thiazol-2-yl)ethanamide |
| Formula: | C37 H37 F2 N7 O2 S |
| Formal charge: | 0 |
| Formula weight: | 681.797 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[4-[bis(fluoranyl)methyl]-6-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-~{N}-(1,3-thiazol-2-yl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C37H37F2N7O2S/c1-23-27(7-6-24-2-4-25(5-3-24)19-44-15-9-26(21-47)10-16-44)18-28(34(38)39)29-20-46(43-31(23)29)33(35(48)42-36-40-14-17-49-36)32-30-8-11-37(12-13-37)45(30)22-41-32/h2-5,14,17-18,20,22,26,33-34,47H,8-13,15-16,19,21H2,1H3,(H,40,42,48)/t33-/m1/s1 |
| InChIKey | InChI | 1.06 | XGCQKFFIRIFVIZ-MGBGTMOVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(cc(C(F)F)c2cn(nc12)[C@@H](C(=O)Nc3sccn3)c4ncn5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7 |
| SMILES | CACTVS | 3.385 | Cc1c(cc(C(F)F)c2cn(nc12)[CH](C(=O)Nc3sccn3)c4ncn5c4CCC56CC6)C#Cc7ccc(CN8CCC(CO)CC8)cc7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(c2c1nn(c2)[C@H](c3c4n(cn3)C5(CC4)CC5)C(=O)Nc6nccs6)C(F)F)C#Cc7ccc(cc7)CN8CCC(CC8)CO |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cc(c2c1nn(c2)C(c3c4n(cn3)C5(CC4)CC5)C(=O)Nc6nccs6)C(F)F)C#Cc7ccc(cc7)CN8CCC(CC8)CO |
