(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

C21H17FN4O3 — CID 5301564

IUPAC(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2cnc[nH]2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c22-14-6-4-13(5-7-14)19(27)17-18(16-3-1-2-9-24-16)26(21(29)20(17)28)10-8-15-11-23-12-25-15/h1-7,9,11-12,18,27H,8,10H2,(H,23,25)/b19-17-
InChIKeyLYVNRKHZNZLAQS-ZPHPHTNESA-N
MW392.39 g/mol
LogP2.61
Rot. Bonds5

About (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 5301564) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID5301564
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Name(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2cnc[nH]2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN4O3/c22-14-6-4-13(5-7-14)19(27)17-18(16-3-1-2-9-24-16)26(21(29)20(17)28)10-8-15-11-23-12-25-15/h1-7,9,11-12,18,27H,8,10H2,(H,23,25)/b19-17-
InChIKeyLYVNRKHZNZLAQS-ZPHPHTNESA-N
XLogP2.61
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
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

(5S)-5-(3-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
CID 7306015
(5S)-5-(4-chlorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]pyrrolidine-2,3-dione
CID 42591003
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-methyl-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 110277017
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628373
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628370
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-[2-(4-fluorophenyl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590372
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590432
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590405
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 1290273
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108599482
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108590378
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628362

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 5301564) is (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCc2cnc[nH]2)C(c2ccccn2)/C1=C(/O)c1ccc(F)cc1.
What is the InChIKey of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is LYVNRKHZNZLAQS-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H17FN4O3/c22-14-6-4-13(5-7-14)19(27)17-18(16-3-1-2-9-24-16)26(21(29)20(17)28)10-8-15-11-23-12-25-15/h1-7,9,11-12,18,27H,8,10H2,(H,23,25)/b19-17-.
What are the key properties of (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 392.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[2-(1H-imidazol-5-yl)ethyl]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 5301564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).