| CAS Number | 1430806-04-4 |
| Catalog Number | AG01ENKQ(AGN-PC-3H45OD) |
| Chemical Name | 4-[2-(3-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-4-thiazolylbenzenesulfonamidetosylate |
| IUPAC Name | 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;4-methylbenzenesulfonic acid |
| InChI | InChI=1S/C18H12Cl2FN5O3S2.C7H8O3S/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,26H,(H3,22,24,25);2-5H,1H3,(H,8,9,10) |
| InChI Key | NVKBPDYKPNYMDR-UHFFFAOYSA-N |
| MDL Number | MFCD30146405 |
| Molecular Formula | C25H20Cl2FN5O6S3 |
| Molecular Weight | 672.5556 |
| SMILES | ClC1=C(OC2=CC=C(Cl)C=C2C3=CNN=C3N)C=C(F)C(S(NC4=CSC=N4)(=O)=O)=C1.CC5=CC=C(S(O)(=O)=O)C=C5 |
| UNII | NG8E748OWS |
| Synonyms | UNII-NG8E748OWS,
NG8E748OWS,
1430806-04-4,
PF-05089771 tosylate,
SCHEMBL14880153,
NVKBPDYKPNYMDR-UHFFFAOYSA-N,
AKOS027470316,
PF-05089771, >=98% (HPLC),
4-[2-(3-Amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-4-thiazolylbenzenesulfonamide tosylate,
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide tosylate,
Benzenesulfonamide, 4-(2-(3-amino-1H-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-N-4-thiazolyl-, 4-methylbenzenesulfonate (1:1),
PF 05089771,
|
| Complexity | 927 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 670.994g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 42 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 672.542g/mol |
| Monoisotopic Mass | 670.994g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 222A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number