2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

C22H12F3N5O3 — CID 134609921

IUPAC2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C22H12F3N5O3/c23-22(24,25)19-16(20(31)29-13-6-7-14(21(32)33)12(9-13)10-26)11-28-30(19)18-5-1-4-17-15(18)3-2-8-27-17/h1-9,11H,(H,29,31)(H,32,33)
InChIKeyVZAJTBFGXNPXSY-UHFFFAOYSA-N
MW451.36 g/mol
LogP4.26
Rot. Bonds4

About 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid

2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 134609921) has the molecular formula C22H12F3N5O3 and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
PubChem CID134609921
Molecular FormulaC22H12F3N5O3
Molecular Weight451.36 g/mol
Exact Mass451.09
IUPAC Name2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
SMILESN#Cc1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C22H12F3N5O3/c23-22(24,25)19-16(20(31)29-13-6-7-14(21(32)33)12(9-13)10-26)11-28-30(19)18-5-1-4-17-15(18)3-2-8-27-17/h1-9,11H,(H,29,31)(H,32,33)
InChIKeyVZAJTBFGXNPXSY-UHFFFAOYSA-N
XLogP4.26
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

4-[1-[2-[3-(1-Methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 168283145
3-(3-cyano-5-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)pyridin-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 134609744
methyl 2-cyano-4-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)benzoate
CID 134610061
4-[9-(1-Methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(prop-2-enoylamino)benzoic acid
CID 137637975
4-[3-phenyl-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]pyrazol-1-yl]benzoic acid
CID 137660032
4-[4-[[4-Cyano-3-(trifluoromethyl)anilino]methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 164619324
TrkA-IN-3
CID 166176996
2-[[1-(Pyridin-2-ylmethyl)-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]benzoic acid
CID 178322444
2-{2-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]ethenyl}quinoline-6-carboxylic acid
CID 146091068
4-[6-methyl-3-oxo-8-(trifluoromethyl)-1H-pyrazolo[4,3-c]quinolin-2-yl]benzoic acid
CID 10134788
7-[(4'-Trifluoromethyl-biphenyl-2-carbonyl)-amino)-quinoline-3-carboxylic acid
CID 10296719
4-[2,2,2-Trifluoro-1-hydroxy-1-(1-phenylindazol-5-yl)ethyl]quinoline-3-carboxamide
CID 15980811

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid (CID 134609921) is 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is N#Cc1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is VZAJTBFGXNPXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F3N5O3/c23-22(24,25)19-16(20(31)29-13-6-7-14(21(32)33)12(9-13)10-26)11-28-30(19)18-5-1-4-17-15(18)3-2-8-27-17/h1-9,11H,(H,29,31)(H,32,33).
What are the key properties of 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid?
2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 451.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 134609921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).