2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide

C35H30BrN5O3 — CID 46495755

About 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 46495755) has the molecular formula C35H30BrN5O3 and a molecular weight of 648.56 g/mol. Its IUPAC name is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 46495755
• Molecular Formula: C35H30BrN5O3
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.15
• IUPAC Name: 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)c1C#N
• InChI: InChI=1S/C35H30BrN5O3/c1-23-14-16-28(17-15-23)41-31(25-10-6-4-7-11-25)18-27(34(41)26-12-8-5-9-13-26)20-38-40-32(42)22-44-35-29(19-37)30(21-43-3)33(36)24(2)39-35/h4-18,20H,21-22H2,1-3H3,(H,40,42)/b38-20+
• InChIKey: NOCFDZDUOPUHFG-CHSHITCJSA-N
• XLogP: 7.13
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.56
LogP ≤ 5	7.13
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-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide (CID 46495755) is 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide is COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2cc(-c3ccccc3)n(-c3ccc(C)cc3)c2-c2ccccc2)c1C#N.

What is the InChIKey of 2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is NOCFDZDUOPUHFG-CHSHITCJSA-N. The full InChI is InChI=1S/C35H30BrN5O3/c1-23-14-16-28(17-15-23)41-31(25-10-6-4-7-11-25)18-27(34(41)26-12-8-5-9-13-26)20-38-40-32(42)22-44-35-29(19-37)30(21-43-3)33(36)24(2)39-35/h4-18,20H,21-22H2,1-3H3,(H,40,42)/b38-20+.

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

2-[[5-bromo-3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-N-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 648.56 g/mol, XLogP of 7.13, 10 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-[(E)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 46495755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).