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

C31H27N7O3 — CID 135242056

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

N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 135242056) has the molecular formula C31H27N7O3 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
• PubChem CID: 135242056
• Molecular Formula: C31H27N7O3
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.22
• IUPAC Name: N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
• SMILES: COC(C)c1cccc(Cn2cc(-c3cc(NC(=O)COc4ccccc4)nc(-c4cccc(C#N)c4)c3)nn2)n1
• InChI: InChI=1S/C31H27N7O3/c1-21(40-2)27-13-7-10-25(33-27)18-38-19-29(36-37-38)24-15-28(23-9-6-8-22(14-23)17-32)34-30(16-24)35-31(39)20-41-26-11-4-3-5-12-26/h3-16,19,21H,18,20H2,1-2H3,(H,34,35,39)
• InChIKey: CVEGNHKJHOQALC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 127.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide (CID 135242056) is N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide is COC(C)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-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide?

The InChIKey is CVEGNHKJHOQALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O3/c1-21(40-2)27-13-7-10-25(33-27)18-38-19-29(36-37-38)24-15-28(23-9-6-8-22(14-23)17-32)34-30(16-24)35-31(39)20-41-26-11-4-3-5-12-26/h3-16,19,21H,18,20H2,1-2H3,(H,34,35,39).

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

N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 545.60 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 135242056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).