1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

C26H20FN3O3 — CID 4695956

IUPAC1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c1-16-22(29-14-6-5-9-20(29)28-16)24(31)21-23(18-10-12-19(27)13-11-18)30(26(33)25(21)32)15-17-7-3-2-4-8-17/h2-14,23,31H,15H2,1H3
InChIKeyZSMSSRSRUJNZKK-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.40
Rot. Bonds4

About 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione

1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4695956) has the molecular formula C26H20FN3O3 and a molecular weight of 441.46 g/mol. Its IUPAC name is 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID4695956
Molecular FormulaC26H20FN3O3
Molecular Weight441.46 g/mol
Exact Mass441.15
IUPAC Name1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(F)cc1
InChIInChI=1S/C26H20FN3O3/c1-16-22(29-14-6-5-9-20(29)28-16)24(31)21-23(18-10-12-19(27)13-11-18)30(26(33)25(21)32)15-17-7-3-2-4-8-17/h2-14,23,31H,15H2,1H3
InChIKeyZSMSSRSRUJNZKK-UHFFFAOYSA-N
XLogP4.40
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.40
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

1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 4695959
1-benzyl-5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 4695963
(4E)-1-benzyl-5-(4-butoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6188718
(4E)-1-benzyl-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6188716
5-(4-tert-butylphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3398534
(4E)-5-(4-ethylphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6188620
5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 5270013
5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270342
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98386496
(5S)-1-benzyl-5-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7477953
(4E,5R)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98376250
(4E)-5-(4-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6319789

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 4695956) is 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(Cc2ccccc2)C1c1ccc(F)cc1.
What is the InChIKey of 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZSMSSRSRUJNZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3/c1-16-22(29-14-6-5-9-20(29)28-16)24(31)21-23(18-10-12-19(27)13-11-18)30(26(33)25(21)32)15-17-7-3-2-4-8-17/h2-14,23,31H,15H2,1H3.
What are the key properties of 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?
1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 441.46 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4695956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).