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

C32H28N6O3 — CID 164986451

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

N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide (PubChem CID 164986451) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
• PubChem CID: 164986451
• Molecular Formula: C32H28N6O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.22
• IUPAC Name: N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
• SMILES: C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)OC)n4)nn3)cc(NC(=O)COc3ccccc3)n2)c1
• InChI: InChI=1S/C32H28N6O3/c1-4-23-10-8-11-24(16-23)29-17-25(18-31(34-29)35-32(39)21-41-27-13-6-5-7-14-27)30-20-38(37-36-30)19-26-12-9-15-28(33-26)22(2)40-3/h1,5-18,20,22H,19,21H2,2-3H3,(H,34,35,39)
• InChIKey: ZFFUQFJWHCOWMW-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 104.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide (CID 164986451) is N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(C)OC)n4)nn3)cc(NC(=O)COc3ccccc3)n2)c1.

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

The InChIKey is ZFFUQFJWHCOWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O3/c1-4-23-10-8-11-24(16-23)29-17-25(18-31(34-29)35-32(39)21-41-27-13-6-5-7-14-27)30-20-38(37-36-30)19-26-12-9-15-28(33-26)22(2)40-3/h1,5-18,20,22H,19,21H2,2-3H3,(H,34,35,39).

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

N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide has a molecular weight of 544.62 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(3-ethynylphenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide is sourced from PubChem (CID 164986451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).