4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid

C23H29N5O7S2 — CID 86638590

About 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid

4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid (PubChem CID 86638590) has the molecular formula C23H29N5O7S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid
• PubChem CID: 86638590
• Molecular Formula: C23H29N5O7S2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.15
• IUPAC Name: 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.CS(=O)(=O)O.CS(=O)(=O)O
• InChI: InChI=1S/C21H21N5O.2CH4O3S/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25;2*1-5(2,3)4/h4-14H,1-3H3,(H,24,27);2*1H3,(H,2,3,4)
• InChIKey: SDXFDCXMCGQHRT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 172.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid?

The IUPAC name of 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid (CID 86638590) is 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid.

What is the SMILES notation for 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid?

The canonical SMILES for 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid is CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1.CS(=O)(=O)O.CS(=O)(=O)O.

What is the InChIKey of 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid?

The InChIKey is SDXFDCXMCGQHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.2CH4O3S/c1-21(2,3)16-6-4-15(5-7-16)20(27)24-18-13-26-12-17(8-9-19(26)23-18)25-11-10-22-14-25;2*1-5(2,3)4/h4-14H,1-3H3,(H,24,27);2*1H3,(H,2,3,4).

What are the key properties of 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid?

4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid has a molecular weight of 551.65 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(6-imidazol-1-ylimidazo[1,2-a]pyridin-2-yl)benzamide;methanesulfonic acid is sourced from PubChem (CID 86638590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).