UY9
Summary
| Name: | 6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide |
| Formula: | C31 H28 F3 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 587.595 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-ethyl-4-[(5P)-7-[(1H-imidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2(1H)-yl]-N-methylquinoline-8-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxidanylidene-3,4-dihydroisoquinolin-2-yl]-~{N}-methyl-quinoline-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1nn(C)cc1c1cc(Cn2ccnc2)cc2C(=O)N(CCc12)c1ccnc2c1cc(CC)cc2C(=O)NC |
| InChI | InChI | 1.06 | InChI=1S/C31H28F3N7O2/c1-4-18-11-23-26(5-7-37-27(23)24(12-18)29(42)35-2)41-9-6-20-21(25-16-39(3)38-28(25)31(32,33)34)13-19(14-22(20)30(41)43)15-40-10-8-36-17-40/h5,7-8,10-14,16-17H,4,6,9,15H2,1-3H3,(H,35,42) |
| InChIKey | InChI | 1.06 | SHGMSJNVTCKQHS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4c6cn(C)nc6C(F)(F)F)C3=O)c2c1 |
| SMILES | CACTVS | 3.385 | CCc1cc(C(=O)NC)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4c6cn(C)nc6C(F)(F)F)C3=O)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cc2c(ccnc2c(c1)C(=O)NC)N3CCc4c(cc(cc4C3=O)Cn5ccnc5)c6cn(nc6C(F)(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cc2c(ccnc2c(c1)C(=O)NC)N3CCc4c(cc(cc4C3=O)Cn5ccnc5)c6cn(nc6C(F)(F)F)C |
