2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide

C22H18BrClN4O4 — CID 75123844

About 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide

2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 75123844) has the molecular formula C22H18BrClN4O4 and a molecular weight of 517.77 g/mol. Its IUPAC name is 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 75123844
• Molecular Formula: C22H18BrClN4O4
• Molecular Weight: 517.77 g/mol
• Exact Mass: 516.02
• IUPAC Name: 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)c1C#N
• InChI: InChI=1S/C22H18BrClN4O4/c1-13-21(23)18(12-31-2)17(9-25)22(30)28(13)11-20(29)27-26-10-16-7-8-19(32-16)14-3-5-15(24)6-4-14/h3-8,10H,11-12H2,1-2H3,(H,27,29)/b26-10+
• InChIKey: YTLZGZATIBXALL-NSKAYECMSA-N
• XLogP: 4.00
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.77
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide (CID 75123844) is 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide is COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)c1C#N.

What is the InChIKey of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide?

The InChIKey is YTLZGZATIBXALL-NSKAYECMSA-N. The full InChI is InChI=1S/C22H18BrClN4O4/c1-13-21(23)18(12-31-2)17(9-25)22(30)28(13)11-20(29)27-26-10-16-7-8-19(32-16)14-3-5-15(24)6-4-14/h3-8,10H,11-12H2,1-2H3,(H,27,29)/b26-10+.

What are the key properties of 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide?

2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 517.77 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-bromo-5-cyano-4-(methoxymethyl)-2-methyl-6-oxo-1-pyridinyl]-N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 75123844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).