ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid

C17H21FN2O4 — CID 145419435

IUPACethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid
SMILESCC.CCc1cc(C(=O)O)ccn1.Cc1ncc(C(=O)O)cc1F
InChIInChI=1S/C8H9NO2.C7H6FNO2.C2H6/c1-2-7-5-6(8(10)11)3-4-9-7;1-4-6(8)2-5(3-9-4)7(10)11;1-2/h3-5H,2H2,1H3,(H,10,11);2-3H,1H3,(H,10,11);1-2H3
InChIKeyTTYKVJHKNFMGNF-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.60
Rot. Bonds3

About ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid

ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid (PubChem CID 145419435) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid
PubChem CID145419435
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nameethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid
SMILESCC.CCc1cc(C(=O)O)ccn1.Cc1ncc(C(=O)O)cc1F
InChIInChI=1S/C8H9NO2.C7H6FNO2.C2H6/c1-2-7-5-6(8(10)11)3-4-9-7;1-4-6(8)2-5(3-9-4)7(10)11;1-2/h3-5H,2H2,1H3,(H,10,11);2-3H,1H3,(H,10,11);1-2H3
InChIKeyTTYKVJHKNFMGNF-UHFFFAOYSA-N
XLogP3.60
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid?
The IUPAC name of ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid (CID 145419435) is ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid is CC.CCc1cc(C(=O)O)ccn1.Cc1ncc(C(=O)O)cc1F.
What is the InChIKey of ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid?
The InChIKey is TTYKVJHKNFMGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C7H6FNO2.C2H6/c1-2-7-5-6(8(10)11)3-4-9-7;1-4-6(8)2-5(3-9-4)7(10)11;1-2/h3-5H,2H2,1H3,(H,10,11);2-3H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid?
ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid has a molecular weight of 336.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethylpyridine-4-carboxylic acid;5-fluoro-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 145419435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).