5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid

C21H16ClF2NO2 — CID 71024236

IUPAC5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(Cc2cc(Cl)ccc2CCc2c(F)cccc2F)c1
InChIInChI=1S/C21H16ClF2NO2/c22-17-6-4-14(5-7-18-19(23)2-1-3-20(18)24)15(10-17)8-13-9-16(21(26)27)12-25-11-13/h1-4,6,9-12H,5,7-8H2,(H,26,27)
InChIKeyICWFEFJGFGBIQL-UHFFFAOYSA-N
MW387.81 g/mol
LogP5.09
Rot. Bonds6

About 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid

5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 71024236) has the molecular formula C21H16ClF2NO2 and a molecular weight of 387.81 g/mol. Its IUPAC name is 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID71024236
Molecular FormulaC21H16ClF2NO2
Molecular Weight387.81 g/mol
Exact Mass387.08
IUPAC Name5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(Cc2cc(Cl)ccc2CCc2c(F)cccc2F)c1
InChIInChI=1S/C21H16ClF2NO2/c22-17-6-4-14(5-7-18-19(23)2-1-3-20(18)24)15(10-17)8-13-9-16(21(26)27)12-25-11-13/h1-4,6,9-12H,5,7-8H2,(H,26,27)
InChIKeyICWFEFJGFGBIQL-UHFFFAOYSA-N
XLogP5.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.81
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid (CID 71024236) is 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(Cc2cc(Cl)ccc2CCc2c(F)cccc2F)c1.
What is the InChIKey of 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is ICWFEFJGFGBIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO2/c22-17-6-4-14(5-7-18-19(23)2-1-3-20(18)24)15(10-17)8-13-9-16(21(26)27)12-25-11-13/h1-4,6,9-12H,5,7-8H2,(H,26,27).
What are the key properties of 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid?
5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 387.81 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[2-(2,6-difluorophenyl)ethyl]phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71024236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).