(4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C26H27FN4O4 — CID 98318246

IUPAC(4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O4/c1-16-4-3-9-30-21(17(2)28-25(16)30)23(32)20-22(18-5-7-19(27)8-6-18)31(26(34)24(20)33)11-10-29-12-14-35-15-13-29/h3-9,22,32H,10-15H2,1-2H3/b23-20+/t22-/m0/s1
InChIKeyNYPBFGDXBUMCEO-HFEWCJDKSA-N
MW478.52 g/mol
LogP2.84
Rot. Bonds5

About (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 98318246) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID98318246
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name(4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H27FN4O4/c1-16-4-3-9-30-21(17(2)28-25(16)30)23(32)20-22(18-5-7-19(27)8-6-18)31(26(34)24(20)33)11-10-29-12-14-35-15-13-29/h3-9,22,32H,10-15H2,1-2H3/b23-20+/t22-/m0/s1
InChIKeyNYPBFGDXBUMCEO-HFEWCJDKSA-N
XLogP2.84
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chlorophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40835288
4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4589136
methyl 4-[(2R,3E)-3-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98317206
(4E)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6078422
(5R)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40835304
(4E,5R)-5-(3-bromophenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98169925
4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3963512
(4E)-5-(4-bromophenyl)-4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6195466
5-(2,5-dimethoxyphenyl)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3303733
(5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40835190
4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 4003108
(4E,5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98307479

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 98318246) is (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is NYPBFGDXBUMCEO-HFEWCJDKSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-16-4-3-9-30-21(17(2)28-25(16)30)23(32)20-22(18-5-7-19(27)8-6-18)31(26(34)24(20)33)11-10-29-12-14-35-15-13-29/h3-9,22,32H,10-15H2,1-2H3/b23-20+/t22-/m0/s1.
What are the key properties of (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 478.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98318246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).