N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide

C24H19F3N6O2S — CID 118170913

IUPACN-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide
SMILES[H]N=S(C)(=O)c1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(C#N)cc3)c2C)c2ccccc2n1
InChIInChI=1S/C24H19F3N6O2S/c1-14-21(22(24(25,26)27)32-33(14)13-16-9-7-15(12-28)8-10-16)31-23(34)18-11-20(36(2,29)35)30-19-6-4-3-5-17(18)19/h3-11,29H,13H2,1-2H3,(H,31,34)
InChIKeyRSOUZGNUHVTVHA-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.97
Rot. Bonds5

About N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide

N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide (PubChem CID 118170913) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide
PubChem CID118170913
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC NameN-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide
SMILES[H]N=S(C)(=O)c1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(C#N)cc3)c2C)c2ccccc2n1
InChIInChI=1S/C24H19F3N6O2S/c1-14-21(22(24(25,26)27)32-33(14)13-16-9-7-15(12-28)8-10-16)31-23(34)18-11-20(36(2,29)35)30-19-6-4-3-5-17(18)19/h3-11,29H,13H2,1-2H3,(H,31,34)
InChIKeyRSOUZGNUHVTVHA-UHFFFAOYSA-N
XLogP4.97
TPSA124.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-N-methylsulfonylquinoline-2,4-dicarboxamide
CID 118191426
2-bromo-N-[1-[(4-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171425
4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6,7-difluoroquinoline-2,4-dicarboxamide
CID 118191156
2-N-[1-[(3-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171356
N-[1-[(4-fluorophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-propanoylquinoline-4-carboxamide
CID 159947517
4-N-[1-[(3-cyano-2-pyridinyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770577
4-N-[5-methyl-1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 140770586
2-N-[1-[(4-cyanophenyl)methyl]-3-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171875
2-N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 118171674
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021
N-[3,5-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]-2-methoxyquinoline-4-carboxamide
CID 118171295
7-fluoro-4-N-[5-methyl-1-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
CID 126512493

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide (CID 118170913) is N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide is [H]N=S(C)(=O)c1cc(C(=O)Nc2c(C(F)(F)F)nn(Cc3ccc(C#N)cc3)c2C)c2ccccc2n1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide?
The InChIKey is RSOUZGNUHVTVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-14-21(22(24(25,26)27)32-33(14)13-16-9-7-15(12-28)8-10-16)31-23(34)18-11-20(36(2,29)35)30-19-6-4-3-5-17(18)19/h3-11,29H,13H2,1-2H3,(H,31,34).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide?
N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(methylsulfonimidoyl)quinoline-4-carboxamide is sourced from PubChem (CID 118170913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).