| CAS Number | 847727-81-5 |
| Catalog Number | AG01EPSJ(AGN-PC-0UTOO1) |
| Chemical Name | 4-[(1S)-1-[[[5-chloro-2-(3-fluorophenoxy)-3-pyridinyl]carbonyl]amino]ethyl]-benzoicacid |
| IUPAC Name | 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid |
| InChI | InChI=1S/C21H16ClFN2O4/c1-12(13-5-7-14(8-6-13)21(27)28)25-19(26)18-9-15(22)11-24-20(18)29-17-4-2-3-16(23)10-17/h2-12H,1H3,(H,25,26)(H,27,28)/t12-/m0/s1 |
| InChI Key | FKXDPPYCCKCVCW-LBPRGKRZSA-N |
| MDL Number | MFCD00565556 |
| Molecular Formula | C21H16ClFN2O4 |
| Molecular Weight | 414.8141 |
| SMILES | C[C@H](NC(C1=CC(Cl)=CN=C1OC2=CC=CC(F)=C2)=O)C3=CC=C(C(O)=O)C=C3 |
| Synonyms | CHEMBL4099851,
SCHEMBL120617,
FKXDPPYCCKCVCW-LBPRGKRZSA-N,
BDBM50232544,
4-[(1S)-1-[[[5-chloro-2-(3-fluorophenoxy)-3-pyridinyl]carbonyl]amino]ethyl]-benzoicacid,
4-[(1S)-1-({[5-CHLORO-2-(3-FLUOROPHENOXY)PYRIDIN-3-YL]CARBONYL}AMINO)ETHYL]BENZOIC ACID,
847727-81-5,
CID11577792,
4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic Acid,
|
| Complexity | 573 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 414.078g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 414.817g/mol |
| Monoisotopic Mass | 414.078g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 88.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number