5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid

C13H17BrN2O2 — CID 63537993

IUPAC5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
SMILESCC1CCCC(Nc2ncc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H17BrN2O2/c1-8-3-2-4-10(5-8)16-12-11(13(17)18)6-9(14)7-15-12/h6-8,10H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCCXJNQWGMFTBRS-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.53
Rot. Bonds3

About 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid

5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid (PubChem CID 63537993) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
PubChem CID63537993
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
SMILESCC1CCCC(Nc2ncc(Br)cc2C(=O)O)C1
InChIInChI=1S/C13H17BrN2O2/c1-8-3-2-4-10(5-8)16-12-11(13(17)18)6-9(14)7-15-12/h6-8,10H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyCCXJNQWGMFTBRS-UHFFFAOYSA-N
XLogP3.53
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-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 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid (CID 63537993) is 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid is CC1CCCC(Nc2ncc(Br)cc2C(=O)O)C1.
What is the InChIKey of 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid?
The InChIKey is CCXJNQWGMFTBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8-3-2-4-10(5-8)16-12-11(13(17)18)6-9(14)7-15-12/h6-8,10H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid?
5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63537993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).