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

C25H25FN4O4 — CID 40835164

IUPAC(5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F
InChIInChI=1S/C25H25FN4O4/c1-16-21(29-9-5-4-8-19(29)27-16)23(31)20-22(17-6-2-3-7-18(17)26)30(25(33)24(20)32)11-10-28-12-14-34-15-13-28/h2-9,22,31H,10-15H2,1H3/t22-/m1/s1
InChIKeyIBKQUMKQWSQHAH-JOCHJYFZSA-N
MW464.50 g/mol
LogP2.54
Rot. Bonds5

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

(5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 40835164) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID40835164
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name(5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F
InChIInChI=1S/C25H25FN4O4/c1-16-21(29-9-5-4-8-19(29)27-16)23(31)20-22(17-6-2-3-7-18(17)26)30(25(33)24(20)32)11-10-28-12-14-34-15-13-28/h2-9,22,31H,10-15H2,1H3/t22-/m1/s1
InChIKeyIBKQUMKQWSQHAH-JOCHJYFZSA-N
XLogP2.54
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.54
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

(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)-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
(4E,5S)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 98374148
(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
(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
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)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 7182724
5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 5270373
2-[(2R,3E)-2-(2-fluorophenyl)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium
CID 7182721
(5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40835194
(5R)-5-(3-chlorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 40835176
(4E,5R)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40960104

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 40835164) is (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F.
What is the InChIKey of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is IBKQUMKQWSQHAH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-16-21(29-9-5-4-8-19(29)27-16)23(31)20-22(17-6-2-3-7-18(17)26)30(25(33)24(20)32)11-10-28-12-14-34-15-13-28/h2-9,22,31H,10-15H2,1H3/t22-/m1/s1.
What are the key properties of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 464.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 40835164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).