| CAS Number | 1962931-71-0 |
| Catalog Number | AG01ENKW(AGN-PC-3H45OG) |
| Chemical Name | 3-BROMO-4-[2-FLUORO-4-[[4-OXO-2-[[2-(PYRIDIN-2-YL)ETHYL]AMINO]-1,3-THIAZOL-5-(4H)YLIDENE]METHYL]PHENOXY]BENZONITRILE |
| IUPAC Name | 3-bromo-4-[2-fluoro-4-[(Z)-[4-oxo-2-(2-pyridin-2-ylethylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]benzonitrile |
| InChI | InChI=1S/C24H16BrFN4O2S/c25-18-11-16(14-27)5-6-20(18)32-21-7-4-15(12-19(21)26)13-22-23(31)30-24(33-22)29-10-8-17-3-1-2-9-28-17/h1-7,9,11-13H,8,10H2,(H,29,30,31)/b22-13- |
| InChI Key | ZFRHAMOJHTZHLT-XKZIYDEJSA-N |
| MDL Number | MFCD29913759 |
| Molecular Formula | C24H16BrFN4O2S |
| Molecular Weight | 523.3768 |
| SMILES | BrC1C=C(C#N)C=CC=1OC1C=CC(/C=C2/C(=O)N=C(NCCC3N=CC=CC=3)S/2)=CC=1F |
| Synonyms | 1962931-71-0,
3-Bromo-4-[2-fluoro-4-[[4-oxo-2-[[2-(pyridin-2-yl)ethyl]amino]-1,3-thiazol-5-(4H)ylidene]methyl]phenoxy]benzonitrile,
JNJ DGAT2-A,
AKOS027470305,
ZINC583646014,
|
| Complexity | 816 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 522.016g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 523.38g/mol |
| Monoisotopic Mass | 522.016g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 113A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number