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

C13H17BrN2O2S — CID 114123510

IUPAC5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
SMILESCSC1CCCCC1Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O2S/c1-19-11-5-3-2-4-10(11)16-12-9(13(17)18)6-8(14)7-15-12/h6-7,10-11H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyRZMQXKLFVXRSGY-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.63
Rot. Bonds4

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

5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid (PubChem CID 114123510) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
PubChem CID114123510
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid
SMILESCSC1CCCCC1Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C13H17BrN2O2S/c1-19-11-5-3-2-4-10(11)16-12-9(13(17)18)6-8(14)7-15-12/h6-7,10-11H,2-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyRZMQXKLFVXRSGY-UHFFFAOYSA-N
XLogP3.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid (CID 114123510) is 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid is CSC1CCCCC1Nc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
The InChIKey is RZMQXKLFVXRSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-19-11-5-3-2-4-10(11)16-12-9(13(17)18)6-8(14)7-15-12/h6-7,10-11H,2-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid?
5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid has a molecular weight of 345.26 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methylsulfanylcyclohexyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114123510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).