| CAS Number | 944917-72-0 |
| Catalog Number | AG01EQF2(AGN-PC-3H479G) |
| Chemical Name | CRACinhibitor44 |
| IUPAC Name | 2,6-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-5-yl]phenyl]benzamide |
| InChI | InChI=1S/C22H19F2N3OS/c1-14-9-11-27(22-25-10-12-29-22)13-17(14)15-5-7-16(8-6-15)26-21(28)20-18(23)3-2-4-19(20)24/h2-8,10,12H,9,11,13H2,1H3,(H,26,28) |
| InChI Key | FGGBQDLVIIWCEN-UHFFFAOYSA-N |
| MDL Number | MFCD26936331 |
| Molecular Formula | C22H19F2N3OS |
| Molecular Weight | 411.4676 |
| SMILES | CC1=C(CN(CC1)C2=NC=CS2)C3=CC=C(C=C3)NC(=O)C4=C(C=CC=C4F)F |
| Synonyms | CRAC inhibitor 44,
SCHEMBL987860,
ZINC114976436,
NCGC00386652-01,
2,6-difluoro-N-(4-(4-methyl-1-(thiazol-2-yl)-1,2,5,6-tetrahydropyridin-3-yl)phenyl)benzamide,
944917-72-0,
|
| Complexity | 613 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 411.122g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 411.471g/mol |
| Monoisotopic Mass | 411.122g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 73.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number