1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid

C23H26F3NO2S — CID 67133636

IUPAC1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC23CCC(CC2)C3)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C23H26F3NO2S/c24-18-5-3-17(4-6-18)23(25,26)11-13-30-20-19(21(28)29)2-1-12-27(20)15-22-9-7-16(14-22)8-10-22/h1-6,12,16,20H,7-11,13-15H2,(H,28,29)
InChIKeyQDLFKVRFYGCTBU-UHFFFAOYSA-N
MW437.53 g/mol
LogP5.79
Rot. Bonds8

About 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid

1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid (PubChem CID 67133636) has the molecular formula C23H26F3NO2S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
PubChem CID67133636
Molecular FormulaC23H26F3NO2S
Molecular Weight437.53 g/mol
Exact Mass437.16
IUPAC Name1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(CC23CCC(CC2)C3)C1SCCC(F)(F)c1ccc(F)cc1
InChIInChI=1S/C23H26F3NO2S/c24-18-5-3-17(4-6-18)23(25,26)11-13-30-20-19(21(28)29)2-1-12-27(20)15-22-9-7-16(14-22)8-10-22/h1-6,12,16,20H,7-11,13-15H2,(H,28,29)
InChIKeyQDLFKVRFYGCTBU-UHFFFAOYSA-N
XLogP5.79
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 ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid (CID 67133636) is 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(CC23CCC(CC2)C3)C1SCCC(F)(F)c1ccc(F)cc1.
What is the InChIKey of 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
The InChIKey is QDLFKVRFYGCTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2S/c24-18-5-3-17(4-6-18)23(25,26)11-13-30-20-19(21(28)29)2-1-12-27(20)15-22-9-7-16(14-22)8-10-22/h1-6,12,16,20H,7-11,13-15H2,(H,28,29).
What are the key properties of 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid?
1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid has a molecular weight of 437.53 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.2.1]heptanylmethyl)-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).