6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C24H19F3N4O3S — CID 5065256

IUPAC6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cn3)cn2)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-35(33,34)21-8-6-20(7-9-21)31-15-18(14-30-31)22-10-5-17(13-28-22)23(32)29-12-16-3-2-4-19(11-16)24(25,26)27/h2-11,13-15H,12H2,1H3,(H,29,32)
InChIKeyQMZVGFUOWAVITG-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.29
Rot. Bonds6

About 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 5065256) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID5065256
Molecular FormulaC24H19F3N4O3S
Molecular Weight500.50 g/mol
Exact Mass500.11
IUPAC Name6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cn3)cn2)cc1
InChIInChI=1S/C24H19F3N4O3S/c1-35(33,34)21-8-6-20(7-9-21)31-15-18(14-30-31)22-10-5-17(13-28-22)23(32)29-12-16-3-2-4-19(11-16)24(25,26)27/h2-11,13-15H,12H2,1H3,(H,29,32)
InChIKeyQMZVGFUOWAVITG-UHFFFAOYSA-N
XLogP4.29
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 5065256) is 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(-n2cc(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cn3)cn2)cc1.
What is the InChIKey of 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is QMZVGFUOWAVITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-35(33,34)21-8-6-20(7-9-21)31-15-18(14-30-31)22-10-5-17(13-28-22)23(32)29-12-16-3-2-4-19(11-16)24(25,26)27/h2-11,13-15H,12H2,1H3,(H,29,32).
What are the key properties of 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 5065256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).