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

C28H31FN2O4 — CID 118645789

IUPAC(3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCCCCc1nc(COc2cccc([C@@H](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)/t23-/m0/s1
InChIKeyCAASMGSVVAKSNP-QHCPKHFHSA-N
MW478.56 g/mol
LogP6.18
Rot. Bonds12

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

(3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118645789) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118645789
Molecular FormulaC28H31FN2O4
Molecular Weight478.56 g/mol
Exact Mass478.23
IUPAC Name(3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCCCCc1nc(COc2cccc([C@@H](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)/t23-/m0/s1
InChIKeyCAASMGSVVAKSNP-QHCPKHFHSA-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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118645789) is (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is CCCCc1nc(COc2cccc([C@@H](CC(=O)O)C3CC3)c2)cnc1-c1cc(OC)ccc1F.
What is the InChIKey of (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is CAASMGSVVAKSNP-QHCPKHFHSA-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)/t23-/m0/s1.
What are the key properties of (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-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 (3S)-3-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118645789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).