1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C20H20FN3O3 — CID 3697879

IUPAC1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccccn1
InChIInChI=1S/C20H20FN3O3/c1-23(2)11-12-24-17(15-5-3-4-10-22-15)16(19(26)20(24)27)18(25)13-6-8-14(21)9-7-13/h3-10,17,25H,11-12H2,1-2H3
InChIKeyQQUMZYCTMGUMCU-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.20
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 3697879) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID3697879
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccccn1
InChIInChI=1S/C20H20FN3O3/c1-23(2)11-12-24-17(15-5-3-4-10-22-15)16(19(26)20(24)27)18(25)13-6-8-14(21)9-7-13/h3-10,17,25H,11-12H2,1-2H3
InChIKeyQQUMZYCTMGUMCU-UHFFFAOYSA-N
XLogP2.20
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl)((3S,4R,5R)-4-hydroxy-3,5-dimethyl-4-(pyridin-2-yl)piperidin-1-yl)methanone
CID 46885815
5-(4-Chlorophenyl)-3-hydroxy-4-(phenylcarbonyl)-1-(3-pyridylmethyl)-3-pyrrolin-2-one
CID 5291417
5-(4-Fluoro-phenyl)-3-hydroxy-4-(4-methyl-benzoyl)-1-pyridin-2-yl-1,5-dihydro-pyrrol-2-one
CID 5349117
CID 5389373
CID 5389373
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 5389384
((3R,4S)-4-(2,4-difluorophenyl)-1-(pyridin-3-yl)pyrrolidin-3-yl)((3S,4S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-yl)methanone
CID 46885481
4-{1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2-(pyridin-3-yl)-2,5-dihydro-1H-pyrrole-3-carbonyl}-N,N-dimethylbenzene-1-sulfonamide
CID 2913771
1-[2-(Diethylamino)ethyl]-4-[(4-fluorophenyl)carbonyl]-3-hydroxy-5-(3-pyridyl)-3-pyrrolin-2-one
CID 5389369
1-(2-(diethylamino)ethyl)-5-(2-fluorophenyl)-3-hydroxy-4-isonicotinoyl-1H-pyrrol-2(5H)-one
CID 5389965
4-Benzoyl-5-(3-fluoro-phenyl)-3-hydroxy-1-pyridin-2-yl-1,5-dihydro-pyrrol-2-one
CID 23912689
1-[2-(Diethylamino)ethyl]-3-hydroxy-4-[(4-methylphenyl)carbonyl]-5-(3-pyridyl)-3-pyrrolin-2-one
CID 5389333
1-[2-(Diethylamino)ethyl]-4-[(4-chlorophenyl)carbonyl]-3-hydroxy-5-(4-pyridyl)-3-pyrrolin-2-one
CID 5389345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 3697879) is 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccc(F)cc2)C1c1ccccn1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is QQUMZYCTMGUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-23(2)11-12-24-17(15-5-3-4-10-22-15)16(19(26)20(24)27)18(25)13-6-8-14(21)9-7-13/h3-10,17,25H,11-12H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 369.40 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 3697879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).