3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

C22H17FN2S — CID 2768142

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(F)cc2)nc(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C22H17FN2S/c23-17-11-9-15(10-12-17)14-26-22-20(13-24)18-7-4-8-19(18)21(25-22)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,14H2
InChIKeyLUZFNPVSMQUUFI-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.54
Rot. Bonds4

About 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 2768142) has the molecular formula C22H17FN2S and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID2768142
Molecular FormulaC22H17FN2S
Molecular Weight360.46 g/mol
Exact Mass360.11
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(F)cc2)nc(-c2ccccc2)c2c1CCC2
InChIInChI=1S/C22H17FN2S/c23-17-11-9-15(10-12-17)14-26-22-20(13-24)18-7-4-8-19(18)21(25-22)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,14H2
InChIKeyLUZFNPVSMQUUFI-UHFFFAOYSA-N
XLogP5.54
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 2768142) is 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is N#Cc1c(SCc2ccc(F)cc2)nc(-c2ccccc2)c2c1CCC2.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is LUZFNPVSMQUUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2S/c23-17-11-9-15(10-12-17)14-26-22-20(13-24)18-7-4-8-19(18)21(25-22)16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,14H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 2768142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).