| CAS Number | 1007647-73-5 |
| Catalog Number | AG0097G5 |
| Chemical Name | SMURF1 inhibitor A01 |
| IUPAC Name | [4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone |
| InChI | InChI=1S/C22H20ClF3N4O3S/c1-15-8-9-27-30(15)17-4-2-16(3-5-17)21(31)28-10-12-29(13-11-28)34(32,33)18-6-7-20(23)19(14-18)22(24,25)26/h2-9,14H,10-13H2,1H3 |
| InChI Key | QFYLTUDRXBNZFQ-UHFFFAOYSA-N |
| MDL Number | MFCD09320899 |
| Molecular Formula | C22H20ClF3N4O3S |
| Molecular Weight | 512.9324 |
| SMILES | ClC1=C(C=C(C=C1)S(=O)(=O)N1CCN(CC1)C(=O)C1=CC=C(C=C1)N1N=CC=C1C)C(F)(F)F |
| Synonyms | 1007647-73-5,
SMURF1 inhibitor A01,
1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]-4-[4-(5-methyl-1H-pyrazol-1-yl)benzoyl]piperazine,
A01,
A01 (Smurf1 inhibitor),
SCHEMBL17417199,
ZINC12700688,
AKOS025142109,
MCULE-6748312785,
NCGC00384205-02,
A01 (Smurf1 inhibitor), >=98% (HPLC),
AB00766833-01,
Z101122626,
(4-((4-chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)methanone,
(4-(4-chloro-3-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(4-(5-methyl-1H-pyrazol-1-yl)phenyl)methanone,
[4-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl]-1-piperazinyl][4-(5-methyl-1H-pyrazol-1-yl)phenyl]methanone,
QFYLTUDRXBNZFQ-UHFFFAOYSA-N,
|
| Complexity | 824 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 512.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 512.932g/mol |
| Monoisotopic Mass | 512.09g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 83.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number