YWX
Summary
| Name: | 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one |
| Synonyms: | inhibitor CT1, bound form |
| Formula: | C19 H13 F3 N6 O |
| Formal charge: | 0 |
| Formula weight: | 398.341 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 2-[3-(iminomethyl)-1,2,4-triazol-1-yl]-1-[3-[2-(trifluoromethyl)phenyl]pyrrolo[3,4-b]pyridin-6-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6- |
| InChIKey | InChI | 1.06 | CZMOUVMERVDBNS-OUBWWKSTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccccc1c2cnc3cn(cc3c2)C(=O)Cn4cnc(C=N)n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C\c1ncn(n1)CC(=O)n2cc3cc(cnc3c2)c4ccccc4C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2cc3cn(cc3nc2)C(=O)Cn4cnc(n4)C=N)C(F)(F)F |
