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

C29H33FN2O4 — CID 118645685

IUPAC(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)(C)C)c1
InChIInChI=1S/C29H33FN2O4/c1-29(2,3)15-26-28(24-13-21(35-4)10-11-25(24)30)31-16-20(32-26)17-36-22-7-5-6-19(12-22)23(14-27(33)34)18-8-9-18/h5-7,10-13,16,18,23H,8-9,14-15,17H2,1-4H3,(H,33,34)/t23-/m0/s1
InChIKeyWOLFEJUCBJJIIB-QHCPKHFHSA-N
MW492.59 g/mol
LogP6.43
Rot. Bonds10

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

(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645685) has the molecular formula C29H33FN2O4 and a molecular weight of 492.59 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
PubChem CID118645685
Molecular FormulaC29H33FN2O4
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)(C)C)c1
InChIInChI=1S/C29H33FN2O4/c1-29(2,3)15-26-28(24-13-21(35-4)10-11-25(24)30)31-16-20(32-26)17-36-22-7-5-6-19(12-22)23(14-27(33)34)18-8-9-18/h5-7,10-13,16,18,23H,8-9,14-15,17H2,1-4H3,(H,33,34)/t23-/m0/s1
InChIKeyWOLFEJUCBJJIIB-QHCPKHFHSA-N
XLogP6.43
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645685) is (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)(C)C)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WOLFEJUCBJJIIB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33FN2O4/c1-29(2,3)15-26-28(24-13-21(35-4)10-11-25(24)30)31-16-20(32-26)17-36-22-7-5-6-19(12-22)23(14-27(33)34)18-8-9-18/h5-7,10-13,16,18,23H,8-9,14-15,17H2,1-4H3,(H,33,34)/t23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 492.59 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).