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

C23H24FN3O3 — CID 168974748

IUPAC1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(CCC3CC3)cnc2-c2cc(F)c3occc3c2)CC1
InChIInChI=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)
InChIKeyPGGHHZACSQBZBZ-UHFFFAOYSA-N
MW409.46 g/mol
LogP4.67
Rot. Bonds6

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 Name1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168974748
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nc(CCC3CC3)cnc2-c2cc(F)c3occc3c2)CC1
InChIInChI=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)
InChIKeyPGGHHZACSQBZBZ-UHFFFAOYSA-N
XLogP4.67
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).