N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide

C31H27N7O4 — CID 142404267

About N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide

N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 142404267) has the molecular formula C31H27N7O4 and a molecular weight of 561.60 g/mol. Its IUPAC name is N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
• PubChem CID: 142404267
• Molecular Formula: C31H27N7O4
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.21
• IUPAC Name: N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
• SMILES: COC(OC)c1cccc(Cn2cc(-c3cc(NC(=O)COc4ccccc4)nc(-c4cccc(C#N)c4)c3)nn2)n1
• InChI: InChI=1S/C31H27N7O4/c1-40-31(41-2)26-13-7-10-24(33-26)18-38-19-28(36-37-38)23-15-27(22-9-6-8-21(14-22)17-32)34-29(16-23)35-30(39)20-42-25-11-4-3-5-12-25/h3-16,19,31H,18,20H2,1-2H3,(H,34,35,39)
• InChIKey: XXPPXOKEEOIZES-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 137.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide?

The IUPAC name of N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide (CID 142404267) is N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide?

The canonical SMILES for N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide is COC(OC)c1cccc(Cn2cc(-c3cc(NC(=O)COc4ccccc4)nc(-c4cccc(C#N)c4)c3)nn2)n1.

What is the InChIKey of N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide?

The InChIKey is XXPPXOKEEOIZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O4/c1-40-31(41-2)26-13-7-10-24(33-26)18-38-19-28(36-37-38)23-15-27(22-9-6-8-21(14-22)17-32)34-29(16-23)35-30(39)20-42-25-11-4-3-5-12-25/h3-16,19,31H,18,20H2,1-2H3,(H,34,35,39).

What are the key properties of N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide?

N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 561.60 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-cyanophenyl)-4-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 142404267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).