4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid

C22H20F2N2O3 — CID 138532301

IUPAC4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2cc(F)c(C(=O)O)c(F)c2)n1
InChIInChI=1S/C22H20F2N2O3/c1-3-4-5-15-12-25-20(13-6-8-16(29-2)9-7-13)21(26-15)14-10-17(23)19(22(27)28)18(24)11-14/h6-12H,3-5H2,1-2H3,(H,27,28)
InChIKeyYQTUWLFQIDLMBT-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.14
Rot. Bonds7

About 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid

4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid (PubChem CID 138532301) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid
PubChem CID138532301
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2cc(F)c(C(=O)O)c(F)c2)n1
InChIInChI=1S/C22H20F2N2O3/c1-3-4-5-15-12-25-20(13-6-8-16(29-2)9-7-13)21(26-15)14-10-17(23)19(22(27)28)18(24)11-14/h6-12H,3-5H2,1-2H3,(H,27,28)
InChIKeyYQTUWLFQIDLMBT-UHFFFAOYSA-N
XLogP5.14
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid?
The IUPAC name of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid (CID 138532301) is 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid.
What is the SMILES notation for 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid?
The canonical SMILES for 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid is CCCCc1cnc(-c2ccc(OC)cc2)c(-c2cc(F)c(C(=O)O)c(F)c2)n1.
What is the InChIKey of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid?
The InChIKey is YQTUWLFQIDLMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-3-4-5-15-12-25-20(13-6-8-16(29-2)9-7-13)21(26-15)14-10-17(23)19(22(27)28)18(24)11-14/h6-12H,3-5H2,1-2H3,(H,27,28).
What are the key properties of 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid?
4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid has a molecular weight of 398.41 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2,6-difluorobenzoic acid is sourced from PubChem (CID 138532301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).