5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid

C24H19F4N5O3 — CID 157172583

IUPAC5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid
SMILESCC(=O)c1ccc(C#N)nc1.CC(F)(F)c1ccc(C#N)nc1.CC(F)(F)c1ccc(C(=O)O)nc1
InChIInChI=1S/C8H6F2N2.C8H7F2NO2.C8H6N2O/c1-8(9,10)6-2-3-7(4-11)12-5-6;1-8(9,10)5-2-3-6(7(12)13)11-4-5;1-6(11)7-2-3-8(4-9)10-5-7/h2-3,5H,1H3;2-4H,1H3,(H,12,13);2-3,5H,1H3
InChIKeyANQJZRQYBMXJPY-UHFFFAOYSA-N
MW501.44 g/mol
LogP5.11
Rot. Bonds4

About 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid

5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid (PubChem CID 157172583) has the molecular formula C24H19F4N5O3 and a molecular weight of 501.44 g/mol. Its IUPAC name is 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid
PubChem CID157172583
Molecular FormulaC24H19F4N5O3
Molecular Weight501.44 g/mol
Exact Mass501.14
IUPAC Name5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid
SMILESCC(=O)c1ccc(C#N)nc1.CC(F)(F)c1ccc(C#N)nc1.CC(F)(F)c1ccc(C(=O)O)nc1
InChIInChI=1S/C8H6F2N2.C8H7F2NO2.C8H6N2O/c1-8(9,10)6-2-3-7(4-11)12-5-6;1-8(9,10)5-2-3-6(7(12)13)11-4-5;1-6(11)7-2-3-8(4-9)10-5-7/h2-3,5H,1H3;2-4H,1H3,(H,12,13);2-3,5H,1H3
InChIKeyANQJZRQYBMXJPY-UHFFFAOYSA-N
XLogP5.11
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-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 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid (CID 157172583) is 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid is CC(=O)c1ccc(C#N)nc1.CC(F)(F)c1ccc(C#N)nc1.CC(F)(F)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
The InChIKey is ANQJZRQYBMXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2.C8H7F2NO2.C8H6N2O/c1-8(9,10)6-2-3-7(4-11)12-5-6;1-8(9,10)5-2-3-6(7(12)13)11-4-5;1-6(11)7-2-3-8(4-9)10-5-7/h2-3,5H,1H3;2-4H,1H3,(H,12,13);2-3,5H,1H3.
What are the key properties of 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid?
5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid has a molecular weight of 501.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylpyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carbonitrile;5-(1,1-difluoroethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 157172583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).