1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C32H26F4N4O3S — CID 11387989

IUPAC1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNCc2ccccc2)c(F)c1
InChIInChI=1S/C32H26F4N4O3S/c1-44(42,43)29-14-8-6-12-24(29)22-15-16-26(25(33)17-22)38-31(41)28-18-30(32(34,35)36)39-40(28)27-13-7-5-11-23(27)20-37-19-21-9-3-2-4-10-21/h2-18,37H,19-20H2,1H3,(H,38,41)
InChIKeyKPTSHMWHZORQOR-UHFFFAOYSA-N
MW622.64 g/mol
LogP6.64
Rot. Bonds9

About 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 11387989) has the molecular formula C32H26F4N4O3S and a molecular weight of 622.64 g/mol. Its IUPAC name is 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID11387989
Molecular FormulaC32H26F4N4O3S
Molecular Weight622.64 g/mol
Exact Mass622.17
IUPAC Name1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNCc2ccccc2)c(F)c1
InChIInChI=1S/C32H26F4N4O3S/c1-44(42,43)29-14-8-6-12-24(29)22-15-16-26(25(33)17-22)38-31(41)28-18-30(32(34,35)36)39-40(28)27-13-7-5-11-23(27)20-37-19-21-9-3-2-4-10-21/h2-18,37H,19-20H2,1H3,(H,38,41)
InChIKeyKPTSHMWHZORQOR-UHFFFAOYSA-N
XLogP6.64
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Dpc-423
CID 9937921
1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 9869498
Dpc-602
CID 9915041
1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 9895762
2-{6-[4-(2-methanesulfonylphenyl)phenyl]-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-1-yl}benzene-1-sulfonamide
CID 23646182
N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
1-[3-(aminomethyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10769476
1-(3-cyanophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10790019
1-(2-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10906426
1-(3-aminophenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11048586
1-(3-carbamoylphenyl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11049038
1-[3-(dihydroxyboranyl)phenyl]-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11826875

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 11387989) is 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccccc2CNCc2ccccc2)c(F)c1.
What is the InChIKey of 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KPTSHMWHZORQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F4N4O3S/c1-44(42,43)29-14-8-6-12-24(29)22-15-16-26(25(33)17-22)38-31(41)28-18-30(32(34,35)36)39-40(28)27-13-7-5-11-23(27)20-37-19-21-9-3-2-4-10-21/h2-18,37H,19-20H2,1H3,(H,38,41).
What are the key properties of 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 622.64 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(benzylamino)methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 11387989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).