3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid

C14H12FN3O3 — CID 64949272

IUPAC3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccncc1F)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H12FN3O3/c1-18(13(19)9-4-5-17-7-10(9)15)12-3-2-8(14(20)21)6-11(12)16/h2-7H,16H2,1H3,(H,20,21)
InChIKeyWTZFXRUBCXDGNF-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.78
Rot. Bonds3

About 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid

3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid (PubChem CID 64949272) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid
PubChem CID64949272
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid
SMILESCN(C(=O)c1ccncc1F)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C14H12FN3O3/c1-18(13(19)9-4-5-17-7-10(9)15)12-3-2-8(14(20)21)6-11(12)16/h2-7H,16H2,1H3,(H,20,21)
InChIKeyWTZFXRUBCXDGNF-UHFFFAOYSA-N
XLogP1.78
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(2-chlorobenzoyl)-methylamino]benzoic acid
CID 63117055
3-amino-4-[(5-bromothiophene-3-carbonyl)-methylamino]benzoic acid
CID 107959464
3-fluoro-N,N-dimethylpyridine-4-carboxamide
CID 64950687
5-amino-2-[(3-hydroxypyridine-4-carbonyl)-methylamino]benzoic acid
CID 81439191
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
N-(3-amino-4-pyridinyl)-3-chloro-N-methylpyridine-4-carboxamide
CID 66462789
N-(2-aminophenyl)-3-hydroxy-N-methylpyridine-4-carboxamide
CID 81446196
N-[4-(aminomethyl)phenyl]-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949854
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[(3-chlorothiophene-2-carbonyl)-methylamino]benzoic acid
CID 80645222
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylpyridine-4-carboxamide
CID 77054805
N-(4-ethylphenyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 105066566

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid (CID 64949272) is 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid is CN(C(=O)c1ccncc1F)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid?
The InChIKey is WTZFXRUBCXDGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-18(13(19)9-4-5-17-7-10(9)15)12-3-2-8(14(20)21)6-11(12)16/h2-7H,16H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid?
3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid has a molecular weight of 289.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3-fluoropyridine-4-carbonyl)-methylamino]benzoic acid is sourced from PubChem (CID 64949272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).