| CAS Number | 1820684-31-8 |
| Catalog Number | AG01EO2K(AGN-PC-3H465F) |
| Chemical Name | M443 |
| IUPAC Name | 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[[4-(1-prop-2-enoylpiperidin-3-yl)pyrimidin-2-yl]amino]benzamide |
| InChI | InChI=1S/C31H30F3N7O2/c1-4-28(42)40-11-5-6-22(17-40)26-9-10-35-30(38-26)39-27-12-21(8-7-19(27)2)29(43)37-24-13-23(31(32,33)34)14-25(15-24)41-16-20(3)36-18-41/h4,7-10,12-16,18,22H,1,5-6,11,17H2,2-3H3,(H,37,43)(H,35,38,39) |
| InChI Key | QAQFNUYJUCJMKF-UHFFFAOYSA-N |
| MDL Number | MFCD31692382 |
| Molecular Formula | C31H30F3N7O2 |
| Molecular Weight | 589.6108 |
| SMILES | O=C(C=C)N1CCCC(C2=NC(=NC=C2)NC3=CC(=CC=C3C)C(=O)NC=4C=C(C=C(C4)C(F)(F)F)N5C=NC(=C5)C)C1 |
| Synonyms | M443,
1820684-31-8,
SCHEMBL17211960,
HY-112274,
CS-0044665,
|
| Complexity | 984 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 589.241g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 589.623g/mol |
| Monoisotopic Mass | 589.241g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number