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

C17H12FN3O2 — CID 126472671

IUPAC4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2ccc(F)cc2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12FN3O2/c18-13-7-5-10(6-8-13)14-9-20-16(19)15(21-14)11-1-3-12(4-2-11)17(22)23/h1-9H,(H2,19,20)(H,22,23)
InChIKeyATDJPCOLZSYCHB-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.23
Rot. Bonds3

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

4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid (PubChem CID 126472671) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid
PubChem CID126472671
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid
SMILESNc1ncc(-c2ccc(F)cc2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12FN3O2/c18-13-7-5-10(6-8-13)14-9-20-16(19)15(21-14)11-1-3-12(4-2-11)17(22)23/h1-9H,(H2,19,20)(H,22,23)
InChIKeyATDJPCOLZSYCHB-UHFFFAOYSA-N
XLogP3.23
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.23
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-(4-fluorophenyl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid (CID 126472671) is 4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid is Nc1ncc(-c2ccc(F)cc2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid?
The InChIKey is ATDJPCOLZSYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c18-13-7-5-10(6-8-13)14-9-20-16(19)15(21-14)11-1-3-12(4-2-11)17(22)23/h1-9H,(H2,19,20)(H,22,23).
What are the key properties of 4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid?
4-[3-amino-6-(4-fluorophenyl)pyrazin-2-yl]benzoic acid has a molecular weight of 309.30 g/mol, XLogP of 3.23, 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-(4-fluorophenyl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 126472671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).