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

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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).