5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid

C17H18FN3O2 — CID 68798840

IUPAC5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCCCC2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O2/c18-13-7-5-12(6-8-13)15-16(19-11-14(20-15)17(22)23)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,22,23)
InChIKeyFFVWQIYUIIHAIF-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.36
Rot. Bonds3

About 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid

5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid (PubChem CID 68798840) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
PubChem CID68798840
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCCCCC2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H18FN3O2/c18-13-7-5-12(6-8-13)15-16(19-11-14(20-15)17(22)23)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,22,23)
InChIKeyFFVWQIYUIIHAIF-UHFFFAOYSA-N
XLogP3.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid (CID 68798840) is 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCCCCC2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
The InChIKey is FFVWQIYUIIHAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-13-7-5-12(6-8-13)15-16(19-11-14(20-15)17(22)23)21-9-3-1-2-4-10-21/h5-8,11H,1-4,9-10H2,(H,22,23).
What are the key properties of 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid?
5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 68798840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).