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

C23H24FN3O3 — CID 168974748

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

1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974748) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 168974748
• Molecular Formula: C23H24FN3O3
• Molecular Weight: 409.46 g/mol
• Exact Mass: 409.18
• IUPAC Name: 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: O=C(O)C1CCN(c2nc(CCC3CC3)cnc2-c2cc(F)c3occc3c2)CC1
• InChI: InChI=1S/C23H24FN3O3/c24-19-12-17(11-16-7-10-30-21(16)19)20-22(27-8-5-15(6-9-27)23(28)29)26-18(13-25-20)4-3-14-1-2-14/h7,10-15H,1-6,8-9H2,(H,28,29)
• InChIKey: PGGHHZACSQBZBZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.46
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974748) is 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nc(CCC3CC3)cnc2-c2cc(F)c3occc3c2)CC1.

What is the InChIKey of 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is PGGHHZACSQBZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-19-12-17(11-16-7-10-30-21(16)19)20-22(27-8-5-15(6-9-27)23(28)29)26-18(13-25-20)4-3-14-1-2-14/h7,10-15H,1-6,8-9H2,(H,28,29).

What are the key properties of 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 409.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).