2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid

C22H19ClF2N2O3 — CID 138532442

IUPAC2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid
SMILESCOc1c(F)cc(-c2ncc(CC(C)C)nc2-c2ccc(C(=O)O)c(Cl)c2)cc1F
InChIInChI=1S/C22H19ClF2N2O3/c1-11(2)6-14-10-26-19(13-8-17(24)21(30-3)18(25)9-13)20(27-14)12-4-5-15(22(28)29)16(23)7-12/h4-5,7-11H,6H2,1-3H3,(H,28,29)
InChIKeyNVNXTWCXNQZLQG-UHFFFAOYSA-N
MW432.85 g/mol
LogP5.65
Rot. Bonds6

About 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid

2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid (PubChem CID 138532442) has the molecular formula C22H19ClF2N2O3 and a molecular weight of 432.85 g/mol. Its IUPAC name is 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid
PubChem CID138532442
Molecular FormulaC22H19ClF2N2O3
Molecular Weight432.85 g/mol
Exact Mass432.11
IUPAC Name2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid
SMILESCOc1c(F)cc(-c2ncc(CC(C)C)nc2-c2ccc(C(=O)O)c(Cl)c2)cc1F
InChIInChI=1S/C22H19ClF2N2O3/c1-11(2)6-14-10-26-19(13-8-17(24)21(30-3)18(25)9-13)20(27-14)12-4-5-15(22(28)29)16(23)7-12/h4-5,7-11H,6H2,1-3H3,(H,28,29)
InChIKeyNVNXTWCXNQZLQG-UHFFFAOYSA-N
XLogP5.65
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.85
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid (CID 138532442) is 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid is COc1c(F)cc(-c2ncc(CC(C)C)nc2-c2ccc(C(=O)O)c(Cl)c2)cc1F.
What is the InChIKey of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid?
The InChIKey is NVNXTWCXNQZLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N2O3/c1-11(2)6-14-10-26-19(13-8-17(24)21(30-3)18(25)9-13)20(27-14)12-4-5-15(22(28)29)16(23)7-12/h4-5,7-11H,6H2,1-3H3,(H,28,29).
What are the key properties of 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid?
2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid has a molecular weight of 432.85 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(2-methylpropyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).