ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate

C31H37FN2O4 — CID 129288750

IUPACethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1)C1CC1
InChIInChI=1S/C31H37FN2O4/c1-6-37-29(35)16-25(20-10-11-20)21-8-7-9-24(14-21)38-19-22-18-33-30(28(34-22)17-31(2,3)4)26-15-23(36-5)12-13-27(26)32/h7-9,12-15,18,20,25H,6,10-11,16-17,19H2,1-5H3
InChIKeyKHRBMYAAWBKSES-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.91
Rot. Bonds11

About ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate

ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate (PubChem CID 129288750) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate
PubChem CID129288750
Molecular FormulaC31H37FN2O4
Molecular Weight520.65 g/mol
Exact Mass520.27
IUPAC Nameethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CC(c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1)C1CC1
InChIInChI=1S/C31H37FN2O4/c1-6-37-29(35)16-25(20-10-11-20)21-8-7-9-24(14-21)38-19-22-18-33-30(28(34-22)17-31(2,3)4)26-15-23(36-5)12-13-27(26)32/h7-9,12-15,18,20,25H,6,10-11,16-17,19H2,1-5H3
InChIKeyKHRBMYAAWBKSES-UHFFFAOYSA-N
XLogP6.91
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-[[6-butyl-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118645365
methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645828
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-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3,3,3-trifluoropropoxy)pyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 129288810
3-bromo-5-[[3-(1-cyclopropylpropyl)phenoxy]methyl]-2-(2-fluoro-5-methoxyphenyl)pyrazine
CID 118649635
methyl 3-cyclopropyl-3-[3-[[5-(5-fluoro-2-methoxy-4-pyridinyl)-6-(2-methylpropyl)pyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645732
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-(5,5-dimethylcyclopenten-1-yl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoate
CID 129288807
3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-morpholin-4-ylpyrazin-2-yl]methoxy]phenyl]propanoic acid
CID 118645666

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate (CID 129288750) is ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate is CCOC(=O)CC(c1cccc(OCc2cnc(-c3cc(OC)ccc3F)c(CC(C)(C)C)n2)c1)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
The InChIKey is KHRBMYAAWBKSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-6-37-29(35)16-25(20-10-11-20)21-8-7-9-24(14-21)38-19-22-18-33-30(28(34-22)17-31(2,3)4)26-15-23(36-5)12-13-27(26)32/h7-9,12-15,18,20,25H,6,10-11,16-17,19H2,1-5H3.
What are the key properties of ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate?
ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate has a molecular weight of 520.65 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-3-[3-[[6-(2,2-dimethylpropyl)-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 129288750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).