3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid

C21H14FN5O3 — CID 175779063

IUPAC3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(Nc1cccc(-n2cc(-c3cnccc3C(=O)O)nn2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H14FN5O3/c22-14-6-4-13(5-7-14)20(28)24-15-2-1-3-16(10-15)27-12-19(25-26-27)18-11-23-9-8-17(18)21(29)30/h1-12H,(H,24,28)(H,29,30)
InChIKeyCNSUEYXEYOJNHE-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.42
Rot. Bonds5

About 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid

3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 175779063) has the molecular formula C21H14FN5O3 and a molecular weight of 403.37 g/mol. Its IUPAC name is 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID175779063
Molecular FormulaC21H14FN5O3
Molecular Weight403.37 g/mol
Exact Mass403.11
IUPAC Name3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(Nc1cccc(-n2cc(-c3cnccc3C(=O)O)nn2)c1)c1ccc(F)cc1
InChIInChI=1S/C21H14FN5O3/c22-14-6-4-13(5-7-14)20(28)24-15-2-1-3-16(10-15)27-12-19(25-26-27)18-11-23-9-8-17(18)21(29)30/h1-12H,(H,24,28)(H,29,30)
InChIKeyCNSUEYXEYOJNHE-UHFFFAOYSA-N
XLogP3.42
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
2-[1-[(3R)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 101882871
2-[1-(1-Benzoylpyrrolidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191474
2-[1-[1-(2-Phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 122191475
2-[1-(1-Benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191480
2-[1-[1-(3-Phenylpropanoyl)piperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 122191482
Sodium 3-(5-carbamoyl-2-pyridinyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 145966901
3-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 117679755
5-[[2-Fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
CID 118393231
3-[(1-Phenyl-3-pyridin-4-ylpyrazole-4-carbonyl)amino]benzoic acid
CID 2423896
2-[1-[(3S)-1-benzoylpiperidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 101882872

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid (CID 175779063) is 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid is O=C(Nc1cccc(-n2cc(-c3cnccc3C(=O)O)nn2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is CNSUEYXEYOJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O3/c22-14-6-4-13(5-7-14)20(28)24-15-2-1-3-16(10-15)27-12-19(25-26-27)18-11-23-9-8-17(18)21(29)30/h1-12H,(H,24,28)(H,29,30).
What are the key properties of 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid?
3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 403.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[(4-fluorobenzoyl)amino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 175779063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).