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

C22H24FN3O3 — CID 168974837

IUPAC1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C22H24FN3O3/c1-2-3-4-17-13-24-19(16-11-15-7-10-29-20(15)18(23)12-16)21(25-17)26-8-5-14(6-9-26)22(27)28/h7,10-14H,2-6,8-9H2,1H3,(H,27,28)
InChIKeyQKDGTCSCONSOAX-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.67
Rot. Bonds6

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

1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 168974837) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
PubChem CID168974837
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
SMILESCCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C22H24FN3O3/c1-2-3-4-17-13-24-19(16-11-15-7-10-29-20(15)18(23)12-16)21(25-17)26-8-5-14(6-9-26)22(27)28/h7,10-14H,2-6,8-9H2,1H3,(H,27,28)
InChIKeyQKDGTCSCONSOAX-UHFFFAOYSA-N
XLogP4.67
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-[3-(7-fluoro-1-benzofuran-5-yl)-6-pentylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974868
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975113
1-[6-(2-cyclopropylethyl)-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974748
(2S,4S)-1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(3-methoxypropyl)pyrazin-2-yl]-2-methylpiperidine-4-carboxylic acid
CID 168974798
1-[6-butyl-3-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974908
1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
CID 168974794
ethane;1-[3-(7-fluoro-1-benzofuran-5-yl)-6-(2,2,2-trifluoroethoxymethyl)pyrazin-2-yl]-N-methylsulfanylpiperidine-4-carboxamide
CID 168975125
methyl 1-[6-butyl-3-(1H-indol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
CID 168975072
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-methoxypropyl)-3-(4-methylsulfonylphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168975090
1-[3-[4-(trifluoromethyl)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974818
1-[6-(3-methoxypropyl)-3-quinolin-4-ylpyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974731

Frequently Asked Questions

What is the IUPAC name of 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid (CID 168974837) is 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid is CCCCc1cnc(-c2cc(F)c3occc3c2)c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is QKDGTCSCONSOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-2-3-4-17-13-24-19(16-11-15-7-10-29-20(15)18(23)12-16)21(25-17)26-8-5-14(6-9-26)22(27)28/h7,10-14H,2-6,8-9H2,1H3,(H,27,28).
What are the key properties of 1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid?
1-[6-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 397.45 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-butyl-3-(7-fluoro-1-benzofuran-5-yl)pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168974837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).