2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile

C28H21FN2OS — CID 4573948

IUPAC2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C28H21FN2OS/c29-23-15-13-22(14-16-23)27(32)12-7-17-33-28-25(19-30)24(20-8-3-1-4-9-20)18-26(31-28)21-10-5-2-6-11-21/h1-6,8-11,13-16,18H,7,12,17H2
InChIKeyPRHDKNRJVWRYPT-UHFFFAOYSA-N
MW452.55 g/mol
LogP7.18
Rot. Bonds8

About 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile

2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 4573948) has the molecular formula C28H21FN2OS and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile
PubChem CID4573948
Molecular FormulaC28H21FN2OS
Molecular Weight452.55 g/mol
Exact Mass452.14
IUPAC Name2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C28H21FN2OS/c29-23-15-13-22(14-16-23)27(32)12-7-17-33-28-25(19-30)24(20-8-3-1-4-9-20)18-26(31-28)21-10-5-2-6-11-21/h1-6,8-11,13-16,18H,7,12,17H2
InChIKeyPRHDKNRJVWRYPT-UHFFFAOYSA-N
XLogP7.18
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile 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 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile (CID 4573948) is 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is PRHDKNRJVWRYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2OS/c29-23-15-13-22(14-16-23)27(32)12-7-17-33-28-25(19-30)24(20-8-3-1-4-9-20)18-26(31-28)21-10-5-2-6-11-21/h1-6,8-11,13-16,18H,7,12,17H2.
What are the key properties of 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 452.55 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 4573948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).