1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

C23H28FNO2S — CID 67132427

IUPAC1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2C3CCC2CC3)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C23H28FNO2S/c24-19-11-5-16(6-12-19)3-2-14-28-22-20(23(26)27)4-1-13-25(22)15-21-17-7-8-18(21)10-9-17/h1,4-6,11-13,17-18,21-22H,2-3,7-10,14-15H2,(H,26,27)
InChIKeySQPVTUHFKHNVRE-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.09
Rot. Bonds8

About 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67132427) has the molecular formula C23H28FNO2S and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67132427
Molecular FormulaC23H28FNO2S
Molecular Weight401.55 g/mol
Exact Mass401.18
IUPAC Name1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2C3CCC2CC3)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C23H28FNO2S/c24-19-11-5-16(6-12-19)3-2-14-28-22-20(23(26)27)4-1-13-25(22)15-21-17-7-8-18(21)10-9-17/h1,4-6,11-13,17-18,21-22H,2-3,7-10,14-15H2,(H,26,27)
InChIKeySQPVTUHFKHNVRE-UHFFFAOYSA-N
XLogP5.09
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 ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67132427) is 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(CC2C3CCC2CC3)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is SQPVTUHFKHNVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2S/c24-19-11-5-16(6-12-19)3-2-14-28-22-20(23(26)27)4-1-13-25(22)15-21-17-7-8-18(21)10-9-17/h1,4-6,11-13,17-18,21-22H,2-3,7-10,14-15H2,(H,26,27).
What are the key properties of 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 401.55 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67132427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).