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

C20H19FN4O — CID 126241373

IUPACN-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H19FN4O/c1-14-10-17(15(2)25(14)19-4-3-9-22-13-19)12-23-24-20(26)11-16-5-7-18(21)8-6-16/h3-10,12-13H,11H2,1-2H3,(H,24,26)/b23-12+
InChIKeyAPYHQMLZVWHYMW-FSJBWODESA-N
MW350.40 g/mol
LogP3.32
Rot. Bonds5

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

N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126241373) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126241373
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC NameN-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(C)n1-c1cccnc1
InChIInChI=1S/C20H19FN4O/c1-14-10-17(15(2)25(14)19-4-3-9-22-13-19)12-23-24-20(26)11-16-5-7-18(21)8-6-16/h3-10,12-13H,11H2,1-2H3,(H,24,26)/b23-12+
InChIKeyAPYHQMLZVWHYMW-FSJBWODESA-N
XLogP3.32
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126245670
ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126256927
4-acetamido-N-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]benzamide
CID 3690856
2-(4-fluorophenyl)-N-[(E)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126253066
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 5414802
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
N'-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 126002051
N-[(Z)-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 92851101
N-[[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 2451315
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126241373) is N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide is Cc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)c(C)n1-c1cccnc1.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is APYHQMLZVWHYMW-FSJBWODESA-N. The full InChI is InChI=1S/C20H19FN4O/c1-14-10-17(15(2)25(14)19-4-3-9-22-13-19)12-23-24-20(26)11-16-5-7-18(21)8-6-16/h3-10,12-13H,11H2,1-2H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 350.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126241373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).