| CAS Number | 2007885-39-2 |
| Catalog Number | AG01EO4O(AGN-PC-3H466L) |
| Chemical Name | PAT-1251 |
| IUPAC Name | [3-[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxyphenyl]-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methanone |
| InChI | InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1 |
| InChI Key | ODGXXYXJORZPHE-ZIAGYGMSSA-N |
| MDL Number | MFCD31657357 |
| Molecular Formula | C18H17F4N3O3 |
| Molecular Weight | 399.3395 |
| SMILES | O=C(C1=CC=CC(OC2=NC(C(F)(F)F)=CC(CN)=C2)=C1)N3C[C@@H](F)[C@H](O)C3 |
| Synonyms | PAT-1251,
2007885-39-2,
CHEMBL4116649,
SCHEMBL18072268,
EX-A2634,
HY-107422,
CS-0028450,
J3.653.610A,
[3-[[4-(Aminomethyl)-6-(trifluoromethyl)-2-pyridyl]oxy]phenyl][(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]methanone,
|
| Complexity | 551 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 399.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 399.346g/mol |
| Monoisotopic Mass | 399.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 88.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number