4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide

C26H24F2N6O3 — CID 123958809

About 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide

4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide (PubChem CID 123958809) has the molecular formula C26H24F2N6O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
• PubChem CID: 123958809
• Molecular Formula: C26H24F2N6O3
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.19
• IUPAC Name: 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide
• SMILES: [H]/N=N/c1ccc(-c2cc(F)c(C(=O)NOCC(C)(C)O)c(F)c2)nc1NCc1ccc2ncccc2c1
• InChI: InChI=1S/C26H24F2N6O3/c1-26(2,36)14-37-34-25(35)23-18(27)11-17(12-19(23)28)21-7-8-22(33-29)24(32-21)31-13-15-5-6-20-16(10-15)4-3-9-30-20/h3-12,29,36H,13-14H2,1-2H3,(H,31,32)(H,34,35)/b33-29+
• InChIKey: LSDZNRBWMIOYOF-XPXRSFDGSA-N
• XLogP: 5.28
• TPSA: 132.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide?

The IUPAC name of 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide (CID 123958809) is 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide.

What is the SMILES notation for 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide?

The canonical SMILES for 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide is [H]/N=N/c1ccc(-c2cc(F)c(C(=O)NOCC(C)(C)O)c(F)c2)nc1NCc1ccc2ncccc2c1.

What is the InChIKey of 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide?

The InChIKey is LSDZNRBWMIOYOF-XPXRSFDGSA-N. The full InChI is InChI=1S/C26H24F2N6O3/c1-26(2,36)14-37-34-25(35)23-18(27)11-17(12-19(23)28)21-7-8-22(33-29)24(32-21)31-13-15-5-6-20-16(10-15)4-3-9-30-20/h3-12,29,36H,13-14H2,1-2H3,(H,31,32)(H,34,35)/b33-29+.

What are the key properties of 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide?

4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide has a molecular weight of 506.51 g/mol, XLogP of 5.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-diazenyl-6-(quinolin-6-ylmethylamino)-2-pyridinyl]-2,6-difluoro-N-(2-hydroxy-2-methylpropoxy)benzamide is sourced from PubChem (CID 123958809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).