ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate

C21H19FN2O4 — CID 123906956

IUPACethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cc(C#CC3(O)CCN(C)C3=O)ccc2F)n1
InChIInChI=1S/C21H19FN2O4/c1-3-28-19(25)18-6-4-5-17(23-18)15-13-14(7-8-16(15)22)9-10-21(27)11-12-24(2)20(21)26/h4-8,13,27H,3,11-12H2,1-2H3
InChIKeyKYXMBOXJANGTQA-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.01
Rot. Bonds3

About ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate

ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate (PubChem CID 123906956) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
PubChem CID123906956
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Nameethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cc(C#CC3(O)CCN(C)C3=O)ccc2F)n1
InChIInChI=1S/C21H19FN2O4/c1-3-28-19(25)18-6-4-5-17(23-18)15-13-14(7-8-16(15)22)9-10-21(27)11-12-24(2)20(21)26/h4-8,13,27H,3,11-12H2,1-2H3
InChIKeyKYXMBOXJANGTQA-UHFFFAOYSA-N
XLogP2.01
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-methoxypyridine-2-carboxylic acid
CID 117902158
(3-Fluorophenyl)methyl 6-(pyrrolidine-1-carbonyl)pyridine-2-carboxylate
CID 71988281
6-(2-Methyl-5-phenylmorpholine-4-carbonyl)pyridine-2-carboxylic acid
CID 120224020
Methyl 6-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinate
CID 58073389
Methyl 6-(2-fluoro-5-propylphenyl)picolinate
CID 59226570
5-Fluoro-4-(3-methoxypyrrolidin-1-yl)-6-phenylpyridine-2-carboxylic acid
CID 66651555
Methyl 6-(3-(dimethylcarbamoyl)-2,6-difluorophenyl)-5-fluoropicolinate
CID 66652747
methyl 6-[[(3E)-3-[1-(4-fluorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]pyridine-2-carboxylate
CID 67044427
Methyl 6-[[2-oxo-8-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]pyridine-2-carboxylate
CID 68211831
Butyl 6-[(4-fluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 68357541
Methyl 6-(2,6-difluoro-4-(2-hydroxy-2-methylpropyl)phenyl)-5-fluoropicolinate
CID 70654791
6-[2,6-Difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-fluoropyridine-2-carboxylic acid
CID 70655031

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate (CID 123906956) is ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2cc(C#CC3(O)CCN(C)C3=O)ccc2F)n1.
What is the InChIKey of ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
The InChIKey is KYXMBOXJANGTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-3-28-19(25)18-6-4-5-17(23-18)15-13-14(7-8-16(15)22)9-10-21(27)11-12-24(2)20(21)26/h4-8,13,27H,3,11-12H2,1-2H3.
What are the key properties of ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate?
ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-fluoro-5-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 123906956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).