2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C16H15FN4O — CID 5345986

IUPAC2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O/c1-11-9-13(10-19-20-16(22)7-8-18)12(2)21(11)15-5-3-14(17)4-6-15/h3-6,9-10H,7H2,1-2H3,(H,20,22)/b19-10+
InChIKeyATVBCOVENJMSSL-VXLYETTFSA-N
MW298.32 g/mol
LogP2.60
Rot. Bonds4

About 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 5345986) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID5345986
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O/c1-11-9-13(10-19-20-16(22)7-8-18)12(2)21(11)15-5-3-14(17)4-6-15/h3-6,9-10H,7H2,1-2H3,(H,20,22)/b19-10+
InChIKeyATVBCOVENJMSSL-VXLYETTFSA-N
XLogP2.60
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 5345986) is 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is ATVBCOVENJMSSL-VXLYETTFSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-11-9-13(10-19-20-16(22)7-8-18)12(2)21(11)15-5-3-14(17)4-6-15/h3-6,9-10H,7H2,1-2H3,(H,20,22)/b19-10+.
What are the key properties of 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 298.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 5345986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).