2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

C23H20FN5O3 — CID 126214615

IUPAC2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccncc1
InChIInChI=1S/C23H20FN5O3/c1-14-11-16(15(2)29(14)17-7-9-25-10-8-17)12-20-22(31)28(23(32)27-20)13-21(30)26-19-6-4-3-5-18(19)24/h3-12H,13H2,1-2H3,(H,26,30)(H,27,32)/b20-12+
InChIKeyFTQBRVXEOTYTOU-UDWIEESQSA-N
MW433.44 g/mol
LogP3.16
Rot. Bonds5

About 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide

2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 126214615) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
PubChem CID126214615
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
SMILESCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccncc1
InChIInChI=1S/C23H20FN5O3/c1-14-11-16(15(2)29(14)17-7-9-25-10-8-17)12-20-22(31)28(23(32)27-20)13-21(30)26-19-6-4-3-5-18(19)24/h3-12H,13H2,1-2H3,(H,26,30)(H,27,32)/b20-12+
InChIKeyFTQBRVXEOTYTOU-UDWIEESQSA-N
XLogP3.16
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4E)-4-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126222845
2-[(4E)-4-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126225153
2-[(4E)-4-[[1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126215713
2-[(4E)-4-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126240189
methyl 3-[3-[(E)-[1-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126245469
methyl 3-[3-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126230280
2-[(4E)-4-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126237472
2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126108279
2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126228795
N-(2-fluorophenyl)-2-[(4E)-4-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 50857074
2-[(4E)-4-[(4-bromothiophen-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126218386
2-[(4Z)-4-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107540

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide (CID 126214615) is 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccncc1.
What is the InChIKey of 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is FTQBRVXEOTYTOU-UDWIEESQSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-14-11-16(15(2)29(14)17-7-9-25-10-8-17)12-20-22(31)28(23(32)27-20)13-21(30)26-19-6-4-3-5-18(19)24/h3-12H,13H2,1-2H3,(H,26,30)(H,27,32)/b20-12+.
What are the key properties of 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide?
2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 433.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126214615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).