2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid

C17H12FN3O2 — CID 90313349

IUPAC2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccccc3C(=O)O)cc2F)cn1
InChIInChI=1S/C17H12FN3O2/c18-14-7-10(11-3-1-2-4-12(11)17(22)23)5-6-13(14)15-8-21-16(19)9-20-15/h1-9H,(H2,19,21)(H,22,23)
InChIKeyHXJODHVCDHQDRM-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.23
Rot. Bonds3

About 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid

2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid (PubChem CID 90313349) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid
PubChem CID90313349
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccccc3C(=O)O)cc2F)cn1
InChIInChI=1S/C17H12FN3O2/c18-14-7-10(11-3-1-2-4-12(11)17(22)23)5-6-13(14)15-8-21-16(19)9-20-15/h1-9H,(H2,19,21)(H,22,23)
InChIKeyHXJODHVCDHQDRM-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 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid?
The IUPAC name of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid (CID 90313349) is 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid?
The canonical SMILES for 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid is Nc1cnc(-c2ccc(-c3ccccc3C(=O)O)cc2F)cn1.
What is the InChIKey of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid?
The InChIKey is HXJODHVCDHQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c18-14-7-10(11-3-1-2-4-12(11)17(22)23)5-6-13(14)15-8-21-16(19)9-20-15/h1-9H,(H2,19,21)(H,22,23).
What are the key properties of 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid?
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]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 2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 90313349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).