1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

C23H26F3NO2S — CID 67133528

IUPAC1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CC3CCC2C3)C1SCCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H26F3NO2S/c24-19-11-14(12-20(25)21(19)26)3-2-8-30-22-18(23(28)29)4-1-7-27(22)13-17-10-15-5-6-16(17)9-15/h1,4,7,11-12,15-17,22H,2-3,5-6,8-10,13H2,(H,28,29)
InChIKeyXGIFZFHTHISIQL-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.37
Rot. Bonds8

About 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid

1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133528) has the molecular formula C23H26F3NO2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133528
Molecular FormulaC23H26F3NO2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC2CC3CCC2C3)C1SCCCc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H26F3NO2S/c24-19-11-14(12-20(25)21(19)26)3-2-8-30-22-18(23(28)29)4-1-7-27(22)13-17-10-15-5-6-16(17)9-15/h1,4,7,11-12,15-17,22H,2-3,5-6,8-10,13H2,(H,28,29)
InChIKeyXGIFZFHTHISIQL-UHFFFAOYSA-N
XLogP5.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133528) is 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(CC2CC3CCC2C3)C1SCCCc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is XGIFZFHTHISIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2S/c24-19-11-14(12-20(25)21(19)26)3-2-8-30-22-18(23(28)29)4-1-7-27(22)13-17-10-15-5-6-16(17)9-15/h1,4,7,11-12,15-17,22H,2-3,5-6,8-10,13H2,(H,28,29).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 437.53 g/mol, XLogP of 5.37, 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-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).