| CAS Number | 1449578-65-7 |
| Catalog Number | AG01EONF |
| Chemical Name | AZ82 |
| IUPAC Name | 5-methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]propan-2-yl]-4-propylthiophene-2-carboxamide |
| InChI | InChI=1S/C28H31F3N4O3S/c1-3-5-19-14-25(39-17(19)2)27(37)35-24(26(36)34-21-10-11-32-16-21)12-18-8-9-23(33-15-18)20-6-4-7-22(13-20)38-28(29,30)31/h4,6-9,13-15,21,24,32H,3,5,10-12,16H2,1-2H3,(H,34,36)(H,35,37)/t21-,24-/m1/s1 |
| InChI Key | PMTLKNOARSHUJB-ZJSXRUAMSA-N |
| MDL Number | MFCD28386163 |
| Molecular Formula | C28H31F3N4O3S |
| Molecular Weight | 560.6309 |
| SMILES | O=C(N[C@@H]1CCNC1)[C@H](NC(C2=CC(CCC)=C(C)S2)=O)CC3=CC=C(C4=CC(OC(F)(F)F)=CC=C4)N=C3 |
| Synonyms | AZ82,
1449578-65-7,
CHEMBL3358270,
SCHEMBL16787940,
AOB4872,
BDBM50037967,
ZINC253476156,
AS-16821,
HY-12241,
CS-0010545,
(2R)-N-[(R)-3-Pyrrolidinyl]-2-[[(4-propyl-5-methyl-2-thienyl)carbonyl]amino]-3-[2-[3-(trifluoromethoxy)phenyl]pyridine-5-yl]propanamide,
PMTLKNOARSHUJB-ZJSXRUAMSA-N,
|
| Complexity | 819 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 560.207g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 560.636g/mol |
| Monoisotopic Mass | 560.207g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number