2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid

C23H19FN2O2 — CID 118448248

IUPAC2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid
SMILESCC#CCc1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)O)c1N
InChIInChI=1S/C23H19FN2O2/c1-3-4-6-15-12-17(13-19(21(15)25)23(27)28)18-7-5-10-26-22(18)16-8-9-20(24)14(2)11-16/h5,7-13H,6,25H2,1-2H3,(H,27,28)
InChIKeyYWWSRAGWYCHTCS-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.71
Rot. Bonds4

About 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid

2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid (PubChem CID 118448248) has the molecular formula C23H19FN2O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid
PubChem CID118448248
Molecular FormulaC23H19FN2O2
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid
SMILESCC#CCc1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)O)c1N
InChIInChI=1S/C23H19FN2O2/c1-3-4-6-15-12-17(13-19(21(15)25)23(27)28)18-7-5-10-26-22(18)16-8-9-20(24)14(2)11-16/h5,7-13H,6,25H2,1-2H3,(H,27,28)
InChIKeyYWWSRAGWYCHTCS-UHFFFAOYSA-N
XLogP4.71
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid (CID 118448248) is 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid is CC#CCc1cc(-c2cccnc2-c2ccc(F)c(C)c2)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid?
The InChIKey is YWWSRAGWYCHTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2/c1-3-4-6-15-12-17(13-19(21(15)25)23(27)28)18-7-5-10-26-22(18)16-8-9-20(24)14(2)11-16/h5,7-13H,6,25H2,1-2H3,(H,27,28).
What are the key properties of 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid?
2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid has a molecular weight of 374.42 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-but-2-ynyl-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 118448248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).