ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate

C25H22N4O4 — CID 123654723

IUPACethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cnccn2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C25H22N4O4/c1-3-33-23(30)21-15-19(22-16-26-10-11-27-22)14-20(28-21)18-6-4-5-17(13-18)7-8-25(32)9-12-29(2)24(25)31/h4-6,10-11,13-16,32H,3,9,12H2,1-2H3
InChIKeyJDQJAAGJPAIDAB-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.33
Rot. Bonds4

About ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate

ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate (PubChem CID 123654723) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate
PubChem CID123654723
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Nameethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cnccn2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C25H22N4O4/c1-3-33-23(30)21-15-19(22-16-26-10-11-27-22)14-20(28-21)18-6-4-5-17(13-18)7-8-25(32)9-12-29(2)24(25)31/h4-6,10-11,13-16,32H,3,9,12H2,1-2H3
InChIKeyJDQJAAGJPAIDAB-UHFFFAOYSA-N
XLogP2.33
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,6,13-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-7-carboxylate
CID 10411417
Methyl 3-(4-fluorophenyl)-1-methyl-5-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 10095103
Methyl 4-(4-fluorophenyl)-1-methyl-5-(4-morpholin-4-ylbut-1-ynyl)-3-pyridin-4-ylpyrrole-2-carboxylate
CID 59988440
4-(4-Fluorophenyl)-1-methyl-5-[3-(4-morpholinyl)-1-propynyl]-3-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 59988443
Methyl 3-(4-fluorophenyl)-5-(4-hydroxybut-1-ynyl)-1-(3-methoxy-3-oxopropyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988504
Methyl 1-[(2,4-difluorophenyl)methyl]-3-[[4-hydroxy-4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
CID 69473298
ethyl 6-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 117901753
ethyl 6-(2-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)pyridine-2-carboxylate
CID 117902055
Ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
CID 123906956
Ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxylate
CID 123962387
Methyl 5-[4-[4-[2-fluoro-3-(hydroxymethyl)phenyl]butan-2-yloxy]piperidin-1-yl]pyridine-2-carboxylate
CID 150384386
Benzyl 5-[(5-cyclohexylpyridin-2-yl)methyl-(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylate
CID 150993759

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate?
The IUPAC name of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate (CID 123654723) is ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate is CCOC(=O)c1cc(-c2cnccn2)cc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate?
The InChIKey is JDQJAAGJPAIDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-3-33-23(30)21-15-19(22-16-26-10-11-27-22)14-20(28-21)18-6-4-5-17(13-18)7-8-25(32)9-12-29(2)24(25)31/h4-6,10-11,13-16,32H,3,9,12H2,1-2H3.
What are the key properties of ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate?
ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate is sourced from PubChem (CID 123654723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).