2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile

C19H12BrFN2O2S — CID 10296372

IUPAC2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)c(Br)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H12BrFN2O2S/c1-26(24,25)16-8-4-12(5-9-16)17-10-14(11-22)19(20)23-18(17)13-2-6-15(21)7-3-13/h2-10H,1H3
InChIKeyNECDCTAHUMBLQG-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.59
Rot. Bonds3

About 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile

2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile (PubChem CID 10296372) has the molecular formula C19H12BrFN2O2S and a molecular weight of 431.29 g/mol. Its IUPAC name is 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
PubChem CID10296372
Molecular FormulaC19H12BrFN2O2S
Molecular Weight431.29 g/mol
Exact Mass429.98
IUPAC Name2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)c(Br)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H12BrFN2O2S/c1-26(24,25)16-8-4-12(5-9-16)17-10-14(11-22)19(20)23-18(17)13-2-6-15(21)7-3-13/h2-10H,1H3
InChIKeyNECDCTAHUMBLQG-UHFFFAOYSA-N
XLogP4.59
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile (CID 10296372) is 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile is CS(=O)(=O)c1ccc(-c2cc(C#N)c(Br)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
The InChIKey is NECDCTAHUMBLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN2O2S/c1-26(24,25)16-8-4-12(5-9-16)17-10-14(11-22)19(20)23-18(17)13-2-6-15(21)7-3-13/h2-10H,1H3.
What are the key properties of 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile?
2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile has a molecular weight of 431.29 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 10296372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).