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

C23H26FN3O4 — CID 168974798

IUPAC(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
SMILESCOCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CC[C@H](C(=O)O)C[C@@H]2C)n1
InChIInChI=1S/C23H26FN3O4/c1-14-10-16(23(28)29)5-7-27(14)22-20(25-13-18(26-22)4-3-8-30-2)17-11-15-6-9-31-21(15)19(24)12-17/h6,9,11-14,16H,3-5,7-8,10H2,1-2H3,(H,28,29)/t14-,16-/m0/s1
InChIKeyDSFWKFCZMSTWFZ-HOCLYGCPSA-N
MW427.48 g/mol
LogP4.30
Rot. Bonds7

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

(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 168974798) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
PubChem CID168974798
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC Name(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
SMILESCOCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CC[C@H](C(=O)O)C[C@@H]2C)n1
InChIInChI=1S/C23H26FN3O4/c1-14-10-16(23(28)29)5-7-27(14)22-20(25-13-18(26-22)4-3-8-30-2)17-11-15-6-9-31-21(15)19(24)12-17/h6,9,11-14,16H,3-5,7-8,10H2,1-2H3,(H,28,29)/t14-,16-/m0/s1
InChIKeyDSFWKFCZMSTWFZ-HOCLYGCPSA-N
XLogP4.30
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid (CID 168974798) is (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid is COCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CC[C@H](C(=O)O)C[C@@H]2C)n1.
What is the InChIKey of (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is DSFWKFCZMSTWFZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-14-10-16(23(28)29)5-7-27(14)22-20(25-13-18(26-22)4-3-8-30-2)17-11-15-6-9-31-21(15)19(24)12-17/h6,9,11-14,16H,3-5,7-8,10H2,1-2H3,(H,28,29)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid?
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 427.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 168974798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).