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

C24H22ClFN2O4 — CID 118645796

IUPAC3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2Cl)c1
InChIInChI=1S/C24H22ClFN2O4/c1-31-17-7-8-21(26)20(10-17)23-24(25)28-16(12-27-23)13-32-18-4-2-3-15(9-18)19(11-22(29)30)14-5-6-14/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,29,30)
InChIKeyOUGOKYUBGNNLAS-UHFFFAOYSA-N
MW456.90 g/mol
LogP5.49
Rot. Bonds9

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

3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118645796) has the molecular formula C24H22ClFN2O4 and a molecular weight of 456.90 g/mol. Its IUPAC name is 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID118645796
Molecular FormulaC24H22ClFN2O4
Molecular Weight456.90 g/mol
Exact Mass456.13
IUPAC Name3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2Cl)c1
InChIInChI=1S/C24H22ClFN2O4/c1-31-17-7-8-21(26)20(10-17)23-24(25)28-16(12-27-23)13-32-18-4-2-3-15(9-18)19(11-22(29)30)14-5-6-14/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,29,30)
InChIKeyOUGOKYUBGNNLAS-UHFFFAOYSA-N
XLogP5.49
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645365
3-[3-[[6-cyclohexyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 129288817
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
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
ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate
CID 129288750
(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
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-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118645796) is 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2Cl)c1.
What is the InChIKey of 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is OUGOKYUBGNNLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O4/c1-31-17-7-8-21(26)20(10-17)23-24(25)28-16(12-27-23)13-32-18-4-2-3-15(9-18)19(11-22(29)30)14-5-6-14/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3,(H,29,30).
What are the key properties of 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 456.90 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-chloro-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118645796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).