N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide

C₁₅H₁₀BrN₅O — CID 121411827

About N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide

N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide (PubChem CID 121411827) has the molecular formula C₁₅H₁₀BrN₅O and a molecular weight of 356.18 g/mol. Its IUPAC name is N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide
• PubChem CID: 121411827
• Molecular Formula: C₁₅H₁₀BrN₅O
• Molecular Weight: 356.18 g/mol
• Exact Mass: 355.01
• IUPAC Name: N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(C#Cc2nc(Br)cc(C#N)c2N)ccn1
• InChI: InChI=1S/C15H10BrN5O/c1-9(22)20-14-6-10(4-5-19-14)2-3-12-15(18)11(8-17)7-13(16)21-12/h4-7H,18H2,1H3,(H,19,20,22)
• InChIKey: YJNPCKSNPGDBOD-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 104.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.18
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide (CID 121411827) is N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(C#Cc2nc(Br)cc(C#N)c2N)ccn1.

What is the InChIKey of N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide?

The InChIKey is YJNPCKSNPGDBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN5O/c1-9(22)20-14-6-10(4-5-19-14)2-3-12-15(18)11(8-17)7-13(16)21-12/h4-7H,18H2,1H3,(H,19,20,22).

What are the key properties of N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide?

N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide has a molecular weight of 356.18 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 121411827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121411827 — identifiers, structure, computed properties (public domain)

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