4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide

C25H19F3N6O4S — CID 118191426

IUPAC4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(=O)NS(C)(=O)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H19F3N6O4S/c1-14-21(22(25(26,27)28)32-34(14)13-16-9-7-15(12-29)8-10-16)31-23(35)18-11-20(24(36)33-39(2,37)38)30-19-6-4-3-5-17(18)19/h3-11H,13H2,1-2H3,(H,31,35)(H,33,36)
InChIKeyOJRVGBMQWRMLGQ-UHFFFAOYSA-N
MW556.53 g/mol
LogP3.62
Rot. Bonds6

About 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide

4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide (PubChem CID 118191426) has the molecular formula C25H19F3N6O4S and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
PubChem CID118191426
Molecular FormulaC25H19F3N6O4S
Molecular Weight556.53 g/mol
Exact Mass556.11
IUPAC Name4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(=O)NS(C)(=O)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H19F3N6O4S/c1-14-21(22(25(26,27)28)32-34(14)13-16-9-7-15(12-29)8-10-16)31-23(35)18-11-20(24(36)33-39(2,37)38)30-19-6-4-3-5-17(18)19/h3-11H,13H2,1-2H3,(H,31,35)(H,33,36)
InChIKeyOJRVGBMQWRMLGQ-UHFFFAOYSA-N
XLogP3.62
TPSA146.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide (CID 118191426) is 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(=O)NS(C)(=O)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide?
The InChIKey is OJRVGBMQWRMLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O4S/c1-14-21(22(25(26,27)28)32-34(14)13-16-9-7-15(12-29)8-10-16)31-23(35)18-11-20(24(36)33-39(2,37)38)30-19-6-4-3-5-17(18)19/h3-11H,13H2,1-2H3,(H,31,35)(H,33,36).
What are the key properties of 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide?
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide has a molecular weight of 556.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide is sourced from PubChem (CID 118191426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).