(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C28H31FN2O5 — CID 118645392

IUPAC(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OCC(C)C)c1
InChIInChI=1S/C28H31FN2O5/c1-17(2)15-36-28-27(24-12-21(34-3)9-10-25(24)29)30-14-20(31-28)16-35-22-6-4-5-19(11-22)23(13-26(32)33)18-7-8-18/h4-6,9-12,14,17-18,23H,7-8,13,15-16H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyJCCLBNNUYSQXLM-QHCPKHFHSA-N
MW494.56 g/mol
LogP5.87
Rot. Bonds12

About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid

(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645392) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
PubChem CID118645392
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OCC(C)C)c1
InChIInChI=1S/C28H31FN2O5/c1-17(2)15-36-28-27(24-12-21(34-3)9-10-25(24)29)30-14-20(31-28)16-35-22-6-4-5-19(11-22)23(13-26(32)33)18-7-8-18/h4-6,9-12,14,17-18,23H,7-8,13,15-16H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyJCCLBNNUYSQXLM-QHCPKHFHSA-N
XLogP5.87
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645392) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OCC(C)C)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is JCCLBNNUYSQXLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-17(2)15-36-28-27(24-12-21(34-3)9-10-25(24)29)30-14-20(31-28)16-35-22-6-4-5-19(11-22)23(13-26(32)33)18-7-8-18/h4-6,9-12,14,17-18,23H,7-8,13,15-16H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 494.56 g/mol, XLogP of 5.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(2-methylpropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).