4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid

C17H11F2N3O2 — CID 126473738

IUPAC4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2ccc(F)cc2F)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11F2N3O2/c18-11-5-6-12(13(19)7-11)14-8-21-16(20)15(22-14)9-1-3-10(4-2-9)17(23)24/h1-8H,(H2,20,21)(H,23,24)
InChIKeyCCAHNZALURQTCZ-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.37
Rot. Bonds3

About 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid

4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid (PubChem CID 126473738) has the molecular formula C17H11F2N3O2 and a molecular weight of 327.29 g/mol. Its IUPAC name is 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid
PubChem CID126473738
Molecular FormulaC17H11F2N3O2
Molecular Weight327.29 g/mol
Exact Mass327.08
IUPAC Name4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2ccc(F)cc2F)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H11F2N3O2/c18-11-5-6-12(13(19)7-11)14-8-21-16(20)15(22-14)9-1-3-10(4-2-9)17(23)24/h1-8H,(H2,20,21)(H,23,24)
InChIKeyCCAHNZALURQTCZ-UHFFFAOYSA-N
XLogP3.37
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid (CID 126473738) is 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid is Nc1ncc(-c2ccc(F)cc2F)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is CCAHNZALURQTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O2/c18-11-5-6-12(13(19)7-11)14-8-21-16(20)15(22-14)9-1-3-10(4-2-9)17(23)24/h1-8H,(H2,20,21)(H,23,24).
What are the key properties of 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid?
4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 327.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(2,4-difluorophenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 126473738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).