5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

C22H16Cl2F2N2S — CID 2805366

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2c(F)cccc2Cl)c(C#N)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H16Cl2F2N2S/c1-12-14(9-15-18(23)5-3-7-20(15)25)13(2)28-22(16(12)10-27)29-11-17-19(24)6-4-8-21(17)26/h3-8H,9,11H2,1-2H3
InChIKeyAQQXRUGDCJVFRZ-UHFFFAOYSA-N
MW449.35 g/mol
LogP7.04
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile

5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 2805366) has the molecular formula C22H16Cl2F2N2S and a molecular weight of 449.35 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID2805366
Molecular FormulaC22H16Cl2F2N2S
Molecular Weight449.35 g/mol
Exact Mass448.04
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1nc(SCc2c(F)cccc2Cl)c(C#N)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C22H16Cl2F2N2S/c1-12-14(9-15-18(23)5-3-7-20(15)25)13(2)28-22(16(12)10-27)29-11-17-19(24)6-4-8-21(17)26/h3-8H,9,11H2,1-2H3
InChIKeyAQQXRUGDCJVFRZ-UHFFFAOYSA-N
XLogP7.04
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile (CID 2805366) is 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is Cc1nc(SCc2c(F)cccc2Cl)c(C#N)c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is AQQXRUGDCJVFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F2N2S/c1-12-14(9-15-18(23)5-3-7-20(15)25)13(2)28-22(16(12)10-27)29-11-17-19(24)6-4-8-21(17)26/h3-8H,9,11H2,1-2H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile?
5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 449.35 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 2805366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).