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

C22H18BrClN4O4 — CID 92847226

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

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 92847226) has the molecular formula C22H18BrClN4O4 and a molecular weight of 517.77 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
• PubChem CID: 92847226
• Molecular Formula: C22H18BrClN4O4
• Molecular Weight: 517.77 g/mol
• Exact Mass: 516.02
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C\c2ccc(-c3ccc(Cl)cc3)o2)c1C#N
• InChI: InChI=1S/C22H18BrClN4O4/c1-13-21(23)18(11-30-2)17(9-25)22(27-13)31-12-20(29)28-26-10-16-7-8-19(32-16)14-3-5-15(24)6-4-14/h3-8,10H,11-12H2,1-2H3,(H,28,29)/b26-10-
• InChIKey: OSARXOHQPPFRDB-KALUYTGESA-N
• XLogP: 4.61
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.77
LogP ≤ 5	4.61
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-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide (CID 92847226) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide.

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

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

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

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

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

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 517.77 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 92847226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).