1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid

C23H26FN3O3 — CID 168974868

IUPAC1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C23H26FN3O3/c1-2-3-4-5-18-14-25-20(17-12-16-8-11-30-21(16)19(24)13-17)22(26-18)27-9-6-15(7-10-27)23(28)29/h8,11-15H,2-7,9-10H2,1H3,(H,28,29)
InChIKeyUIYHVJGQDJRTIO-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.06
Rot. Bonds7

About 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid

1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974868) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168974868
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C23H26FN3O3/c1-2-3-4-5-18-14-25-20(17-12-16-8-11-30-21(16)19(24)13-17)22(26-18)27-9-6-15(7-10-27)23(28)29/h8,11-15H,2-7,9-10H2,1H3,(H,28,29)
InChIKeyUIYHVJGQDJRTIO-UHFFFAOYSA-N
XLogP5.06
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974868) is 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid is CCCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is UIYHVJGQDJRTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-2-3-4-5-18-14-25-20(17-12-16-8-11-30-21(16)19(24)13-17)22(26-18)27-9-6-15(7-10-27)23(28)29/h8,11-15H,2-7,9-10H2,1H3,(H,28,29).
What are the key properties of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 411.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).