5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C26H23ClN6O — CID 67345262

About 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 67345262) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• PubChem CID: 67345262
• Molecular Formula: C26H23ClN6O
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.16
• IUPAC Name: 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
• SMILES: Cn1cc(-c2ncc(-c3cccc(CCl)c3)cc2C(=O)NCc2nc3ccccc3n2C)cn1
• InChI: InChI=1S/C26H23ClN6O/c1-32-16-20(14-30-32)25-21(11-19(13-28-25)18-7-5-6-17(10-18)12-27)26(34)29-15-24-31-22-8-3-4-9-23(22)33(24)2/h3-11,13-14,16H,12,15H2,1-2H3,(H,29,34)
• InChIKey: HLTQHLONMLCQHD-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The IUPAC name of 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 67345262) is 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The canonical SMILES for 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is Cn1cc(-c2ncc(-c3cccc(CCl)c3)cc2C(=O)NCc2nc3ccccc3n2C)cn1.

What is the InChIKey of 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

The InChIKey is HLTQHLONMLCQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-32-16-20(14-30-32)25-21(11-19(13-28-25)18-7-5-6-17(10-18)12-27)26(34)29-15-24-31-22-8-3-4-9-23(22)33(24)2/h3-11,13-14,16H,12,15H2,1-2H3,(H,29,34).

What are the key properties of 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?

5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(chloromethyl)phenyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67345262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).