6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C₄₂H₃₆BBrN₁₀O₄ — CID 158588856

About 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 158588856) has the molecular formula C₄₂H₃₆BBrN₁₀O₄ and a molecular weight of 835.53 g/mol. Its IUPAC name is 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

• Compound Name: 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• PubChem CID: 158588856
• Molecular Formula: C₄₂H₃₆BBrN₁₀O₄
• Molecular Weight: 835.53 g/mol
• Exact Mass: 834.22
• IUPAC Name: 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
• SMILES: N#Cc1ccc(-c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)cc1.N#Cc1ccc(B(O)O)cc1.NC(=O)N1CCCc2cc(-c3cncc(Br)c3)cnc21
• InChI: InChI=1S/C21H17N5O.C14H13BrN4O.C7H6BNO2/c22-10-14-3-5-15(6-4-14)17-9-18(12-24-11-17)19-8-16-2-1-7-26(21(23)27)20(16)25-13-19;15-12-5-11(6-17-8-12)10-4-9-2-1-3-19(14(16)20)13(9)18-7-10;9-5-6-1-3-7(4-2-6)8(10)11/h3-6,8-9,11-13H,1-2,7H2,(H2,23,27);4-8H,1-3H2,(H2,16,20);1-4,10-11H
• InChIKey: HUEIQEWVXQJORU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 232.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The IUPAC name of 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 158588856) is 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

What is the SMILES notation for 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The canonical SMILES for 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is N#Cc1ccc(-c2cncc(-c3cnc4c(c3)CCCN4C(N)=O)c2)cc1.N#Cc1ccc(B(O)O)cc1.NC(=O)N1CCCc2cc(-c3cncc(Br)c3)cnc21.

What is the InChIKey of 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

The InChIKey is HUEIQEWVXQJORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O.C14H13BrN4O.C7H6BNO2/c22-10-14-3-5-15(6-4-14)17-9-18(12-24-11-17)19-8-16-2-1-7-26(21(23)27)20(16)25-13-19;15-12-5-11(6-17-8-12)10-4-9-2-1-3-19(14(16)20)13(9)18-7-10;9-5-6-1-3-7(4-2-6)8(10)11/h3-6,8-9,11-13H,1-2,7H2,(H2,23,27);4-8H,1-3H2,(H2,16,20);1-4,10-11H.

What are the key properties of 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?

6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 835.53 g/mol, XLogP of 5.49, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;(4-cyanophenyl)boronic acid;6-[5-(4-cyanophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 158588856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158588856 — identifiers, structure, computed properties (public domain)

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