4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid

C16H12FN3O3 — CID 118046789

IUPAC4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid
SMILESNc1ncc(C2=CC(=O)NC2)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H12FN3O3/c17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h1-5,7H,6H2,(H2,18,20)(H,19,21)(H,22,23)
InChIKeyTVNGIAIAJDBESF-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.68
Rot. Bonds3

About 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid

4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid (PubChem CID 118046789) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid
PubChem CID118046789
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Name4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid
SMILESNc1ncc(C2=CC(=O)NC2)cc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H12FN3O3/c17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h1-5,7H,6H2,(H2,18,20)(H,19,21)(H,22,23)
InChIKeyTVNGIAIAJDBESF-UHFFFAOYSA-N
XLogP1.68
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-amino-5-[(3R)-5-oxopyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid
CID 125468804
4-[2-amino-5-(1-oxothian-4-yl)-3-pyridinyl]-2-fluorobenzoic acid
CID 118054612
tert-butyl 4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-2-fluorobenzoate
CID 118054611
5-(4-carboxy-3-fluorophenyl)pyridine-2-carboxylic acid
CID 53223825
4-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluorobenzoic acid
CID 53222369
5-(4-carboxy-3-fluorophenyl)-2-chloropyridine-4-carboxylic acid
CID 53223834
4-(2-amino-5-piperidin-4-yl-3-pyridinyl)-N-benzyl-2-fluorobenzamide
CID 144840517
2-amino-5-(3-fluoro-4-methylphenyl)pyridine-4-carboxylic acid
CID 53222855
2-amino-5-[4-(ethylcarbamoyl)-3-fluorophenyl]pyridine-4-carboxylic acid
CID 53224372
4-(2-carbamoylphenyl)-2-fluorobenzoic acid
CID 150992694
2-fluoro-4-(5-fluoro-2-methylphenyl)benzoic acid
CID 53211117
4-[2-amino-5-[(1R)-1-oxo-3,6-dihydro-2H-thiopyran-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 137444544

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid (CID 118046789) is 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid is Nc1ncc(C2=CC(=O)NC2)cc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid?
The InChIKey is TVNGIAIAJDBESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h1-5,7H,6H2,(H2,18,20)(H,19,21)(H,22,23).
What are the key properties of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid?
4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid has a molecular weight of 313.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118046789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).