2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

C32H36N6O — CID 139426164

About 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide

2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (PubChem CID 139426164) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• PubChem CID: 139426164
• Molecular Formula: C32H36N6O
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.30
• IUPAC Name: 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide
• SMILES: CCCCCCc1cccc(C(NCCc2ccc(C#N)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1
• InChI: InChI=1S/C32H36N6O/c1-3-4-5-6-8-25-9-7-10-27(19-25)31(34-18-17-24-11-13-26(20-33)14-12-24)32(39)37-30-16-15-28(21-35-30)29-22-36-38(2)23-29/h7,9-16,19,21-23,31,34H,3-6,8,17-18H2,1-2H3,(H,35,37,39)
• InChIKey: UOIREGCXKYILFI-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 95.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The IUPAC name of 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide (CID 139426164) is 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide.

What is the SMILES notation for 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The canonical SMILES for 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is CCCCCCc1cccc(C(NCCc2ccc(C#N)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1.

What is the InChIKey of 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

The InChIKey is UOIREGCXKYILFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-3-4-5-6-8-25-9-7-10-27(19-25)31(34-18-17-24-11-13-26(20-33)14-12-24)32(39)37-30-16-15-28(21-35-30)29-22-36-38(2)23-29/h7,9-16,19,21-23,31,34H,3-6,8,17-18H2,1-2H3,(H,35,37,39).

What are the key properties of 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide?

2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide has a molecular weight of 520.68 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-cyanophenyl)ethylamino]-2-(3-hexylphenyl)-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 139426164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).