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

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

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Related Compounds

3-{3-[2-(Benzyloxy)-5-chloro-phenyl]-pyrazin-2-yl}-benzoic Acid
CID 11429983
US10752596, Example 23
CID 138532230
US10752596, Example 11
CID 138532232
US10752596, Example 14
CID 138532234
US10752596, Example 21
CID 138532237
US10752596, Example 140
CID 138532240
US10752596, Example 90
CID 138532288
US10752596, Example 93
CID 138532292
US10752596, Example 3
CID 138532295
US10752596, Example 5
CID 138532300
US10752596, Example 69
CID 138532301
US10752596, Example 67
CID 138532305

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).