1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid

C23H28FNO2S — CID 67133541

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CC3CCC2C3)C1CCCSc1ccc(F)cc1
InChIInChI=1S/C23H28FNO2S/c24-19-7-9-20(10-8-19)28-12-2-4-22-21(23(26)27)3-1-11-25(22)15-18-14-16-5-6-17(18)13-16/h1,3,7-11,16-18,22H,2,4-6,12-15H2,(H,26,27)
InChIKeySKKHAZJQUAJMLY-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.34
Rot. Bonds8

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid

1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133541) has the molecular formula C23H28FNO2S and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133541
Molecular FormulaC23H28FNO2S
Molecular Weight401.55 g/mol
Exact Mass401.18
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CC3CCC2C3)C1CCCSc1ccc(F)cc1
InChIInChI=1S/C23H28FNO2S/c24-19-7-9-20(10-8-19)28-12-2-4-22-21(23(26)27)3-1-11-25(22)15-18-14-16-5-6-17(18)13-16/h1,3,7-11,16-18,22H,2,4-6,12-15H2,(H,26,27)
InChIKeySKKHAZJQUAJMLY-UHFFFAOYSA-N
XLogP5.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-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 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid (CID 67133541) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(CC2CC3CCC2C3)C1CCCSc1ccc(F)cc1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is SKKHAZJQUAJMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2S/c24-19-7-9-20(10-8-19)28-12-2-4-22-21(23(26)27)3-1-11-25(22)15-18-14-16-5-6-17(18)13-16/h1,3,7-11,16-18,22H,2,4-6,12-15H2,(H,26,27).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid?
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 401.55 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).