3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid

C24H25FN2O3 — CID 138532292

IUPAC3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(CCC(=O)O)c(F)c2)n1
InChIInChI=1S/C24H25FN2O3/c1-3-4-5-19-15-26-23(17-8-11-20(30-2)12-9-17)24(27-19)18-7-6-16(21(25)14-18)10-13-22(28)29/h6-9,11-12,14-15H,3-5,10,13H2,1-2H3,(H,28,29)
InChIKeyRQQXTDXDIBVNHC-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.32
Rot. Bonds9

About 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid

3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid (PubChem CID 138532292) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid
PubChem CID138532292
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid
SMILESCCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(CCC(=O)O)c(F)c2)n1
InChIInChI=1S/C24H25FN2O3/c1-3-4-5-19-15-26-23(17-8-11-20(30-2)12-9-17)24(27-19)18-7-6-16(21(25)14-18)10-13-22(28)29/h6-9,11-12,14-15H,3-5,10,13H2,1-2H3,(H,28,29)
InChIKeyRQQXTDXDIBVNHC-UHFFFAOYSA-N
XLogP5.32
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid (CID 138532292) is 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid is CCCCc1cnc(-c2ccc(OC)cc2)c(-c2ccc(CCC(=O)O)c(F)c2)n1.
What is the InChIKey of 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid?
The InChIKey is RQQXTDXDIBVNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-3-4-5-19-15-26-23(17-8-11-20(30-2)12-9-17)24(27-19)18-7-6-16(21(25)14-18)10-13-22(28)29/h6-9,11-12,14-15H,3-5,10,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid?
3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid has a molecular weight of 408.47 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 138532292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).