4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile

C20H14ClFN2O — CID 58019937

IUPAC4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile
SMILESCOc1ccc(Cc2ccnc(C#N)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H14ClFN2O/c1-25-18-6-5-15(9-13-7-8-24-17(10-13)12-23)20(22)19(18)14-3-2-4-16(21)11-14/h2-8,10-11H,9H2,1H3
InChIKeySZSRCWCSGGBDML-UHFFFAOYSA-N
MW352.80 g/mol
LogP5.01
Rot. Bonds4

About 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile

4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile (PubChem CID 58019937) has the molecular formula C20H14ClFN2O and a molecular weight of 352.80 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile
PubChem CID58019937
Molecular FormulaC20H14ClFN2O
Molecular Weight352.80 g/mol
Exact Mass352.08
IUPAC Name4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile
SMILESCOc1ccc(Cc2ccnc(C#N)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C20H14ClFN2O/c1-25-18-6-5-15(9-13-7-8-24-17(10-13)12-23)20(22)19(18)14-3-2-4-16(21)11-14/h2-8,10-11H,9H2,1H3
InChIKeySZSRCWCSGGBDML-UHFFFAOYSA-N
XLogP5.01
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile (CID 58019937) is 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile is COc1ccc(Cc2ccnc(C#N)c2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile?
The InChIKey is SZSRCWCSGGBDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O/c1-25-18-6-5-15(9-13-7-8-24-17(10-13)12-23)20(22)19(18)14-3-2-4-16(21)11-14/h2-8,10-11H,9H2,1H3.
What are the key properties of 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile?
4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile has a molecular weight of 352.80 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 58019937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).