4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid

C22H15FN2O4 — CID 87672112

IUPAC4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESC#Cc1cccc(Oc2ncc(F)cc2C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H15FN2O4/c1-2-14-4-3-5-18(10-14)29-21-19(11-17(23)13-25-21)20(26)24-12-15-6-8-16(9-7-15)22(27)28/h1,3-11,13H,12H2,(H,24,26)(H,27,28)
InChIKeyHQMRSZNQUDJOCY-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.62
Rot. Bonds6

About 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid

4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid (PubChem CID 87672112) has the molecular formula C22H15FN2O4 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
PubChem CID87672112
Molecular FormulaC22H15FN2O4
Molecular Weight390.37 g/mol
Exact Mass390.10
IUPAC Name4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
SMILESC#Cc1cccc(Oc2ncc(F)cc2C(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C22H15FN2O4/c1-2-14-4-3-5-18(10-14)29-21-19(11-17(23)13-25-21)20(26)24-12-15-6-8-16(9-7-15)22(27)28/h1,3-11,13H,12H2,(H,24,26)(H,27,28)
InChIKeyHQMRSZNQUDJOCY-UHFFFAOYSA-N
XLogP3.62
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[5-fluoro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69051381
4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 91108177
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoate
CID 158285072
4-[[[2-(4-cyclopentylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69047562
[4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]methylazanium chloride
CID 159167467
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
CID 58905325
N-benzyl-2-(4-cyclopentylphenoxy)-5-fluoropyridine-3-carboxamide
CID 141112093
2-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
CID 141335128
2-[2-[[5-fluoro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 141335059
2-(3-fluorophenoxy)-N-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 22612370
5-fluoro-2-(4-fluorophenoxy)-N-[(4-formyl-3-methylphenyl)methyl]pyridine-3-carboxamide
CID 89207947
4-[[(5-fluoropyridine-2-carbonyl)amino]methyl]benzoic acid
CID 104638128

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid (CID 87672112) is 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid is C#Cc1cccc(Oc2ncc(F)cc2C(=O)NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid?
The InChIKey is HQMRSZNQUDJOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O4/c1-2-14-4-3-5-18(10-14)29-21-19(11-17(23)13-25-21)20(26)24-12-15-6-8-16(9-7-15)22(27)28/h1,3-11,13H,12H2,(H,24,26)(H,27,28).
What are the key properties of 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid has a molecular weight of 390.37 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-ethynylphenoxy)-5-fluoropyridine-3-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 87672112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).