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

C22H24FN3O4 — CID 168975113

IUPAC1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C22H24FN3O4/c1-29-9-2-3-17-13-24-19(16-11-15-6-10-30-20(15)18(23)12-16)21(25-17)26-7-4-14(5-8-26)22(27)28/h6,10-14H,2-5,7-9H2,1H3,(H,27,28)
InChIKeyRNAHDITXCZNZPE-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.91
Rot. Bonds7

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

1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168975113) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168975113
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCOCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C22H24FN3O4/c1-29-9-2-3-17-13-24-19(16-11-15-6-10-30-20(15)18(23)12-16)21(25-17)26-7-4-14(5-8-26)22(27)28/h6,10-14H,2-5,7-9H2,1H3,(H,27,28)
InChIKeyRNAHDITXCZNZPE-UHFFFAOYSA-N
XLogP3.91
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974837
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
CID 168974798
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974868
1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974748
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
1-[6-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975090
1-[3-imidazo[1,5-a]pyridin-6-yl-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974863
1-[6-(3-methoxypropyl)-3-quinolin-4-ylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974731
ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
CID 168975125
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
CID 168974794
1-[3-[5-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974751
1-[6-(3,3-difluorobutyl)-3-[4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975048

Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168975113) is 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is COCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is RNAHDITXCZNZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-29-9-2-3-17-13-24-19(16-11-15-6-10-30-20(15)18(23)12-16)21(25-17)26-7-4-14(5-8-26)22(27)28/h6,10-14H,2-5,7-9H2,1H3,(H,27,28).
What are the key properties of 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 413.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168975113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).