| CAS Number | 2057509-72-3 |
| Catalog Number | AG01EOQ3(AGN-PC-3H46H9) |
| Chemical Name | AZD4573 |
| IUPAC Name | (1S,3R)-3-acetamido-N-[5-chloro-4-(5,5-dimethyl-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl]cyclohexane-1-carboxamide |
| InChI | InChI=1S/C22H28ClN5O2/c1-13(29)26-15-6-4-5-14(7-15)21(30)27-20-8-16(18(23)11-24-20)17-10-25-28-12-22(2,3)9-19(17)28/h8,10-11,14-15H,4-7,9,12H2,1-3H3,(H,26,29)(H,24,27,30)/t14-,15+/m0/s1 |
| InChI Key | AVIWDYSJSPOOAR-LSDHHAIUSA-N |
| MDL Number | MFCD09835187 |
| Molecular Formula | C22H28ClN5O2 |
| Molecular Weight | 429.9430 |
| SMILES | O=[C@@]([C@@H]2C[C@H](NC(C)=O)CCC2)NC1=NC=C(Cl)C(C3=C(CC(C)(C)C4)N4N=C3)=C1 |
| Synonyms | AZD4573,
2057509-72-3,
SCHEMBL18338402,
(1S,3R)-3-Acetamido-N-(5-chloro-4-(5,5-dimethyl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)pyridin-2-yl)cyclohexanecarboxamide,
HY-112088,
CS-0043316,
AZD-4573,AZD4573,AZD 4573,
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| Complexity | 659 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 429.193g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 429.949g/mol |
| Monoisotopic Mass | 429.193g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 88.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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