3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C28H31FN2O4 — CID 118645365

IUPAC3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCCCCc1nc(COc2cccc(C(CC(=O)O)C3CC3)c2)cnc1-c1cc(OC)ccc1F
InChIInChI=1S/C28H31FN2O4/c1-3-4-8-26-28(24-14-21(34-2)11-12-25(24)29)30-16-20(31-26)17-35-22-7-5-6-19(13-22)23(15-27(32)33)18-9-10-18/h5-7,11-14,16,18,23H,3-4,8-10,15,17H2,1-2H3,(H,32,33)
InChIKeyCAASMGSVVAKSNP-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.18
Rot. Bonds12

About 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118645365) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118645365
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCCCCc1nc(COc2cccc(C(CC(=O)O)C3CC3)c2)cnc1-c1cc(OC)ccc1F
InChIInChI=1S/C28H31FN2O4/c1-3-4-8-26-28(24-14-21(34-2)11-12-25(24)29)30-16-20(31-26)17-35-22-7-5-6-19(13-22)23(15-27(32)33)18-9-10-18/h5-7,11-14,16,18,23H,3-4,8-10,15,17H2,1-2H3,(H,32,33)
InChIKeyCAASMGSVVAKSNP-UHFFFAOYSA-N
XLogP6.18
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645796
3-cyclopropyl-3-[3-[[6-(3,5-dimethylphenyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645407
3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288793
3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288817
ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate
CID 129288750
3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 129288810
3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645666
(3S)-3-[3-[[6-(2-azaspiro[3.3]heptan-2-yl)-3-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645375
methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645828
ethyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-[methyl(propan-2-yl)amino]pyrazin-2-yl]methoxy]phenyl]propanoate
CID 118653630
3-bromo-5-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)pyrazine
CID 118649635
(3R)-3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-hydroxypropanoic acid
CID 118656349

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118645365) is 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CCCCc1nc(COc2cccc(C(CC(=O)O)C3CC3)c2)cnc1-c1cc(OC)ccc1F.
What is the InChIKey of 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is CAASMGSVVAKSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-3-4-8-26-28(24-14-21(34-2)11-12-25(24)29)30-16-20(31-26)17-35-22-7-5-6-19(13-22)23(15-27(32)33)18-9-10-18/h5-7,11-14,16,18,23H,3-4,8-10,15,17H2,1-2H3,(H,32,33).
What are the key properties of 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 478.56 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118645365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).