3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C25H25FN6O — CID 131646668

About 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 131646668) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• PubChem CID: 131646668
• Molecular Formula: C25H25FN6O
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.21
• IUPAC Name: 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• SMILES: CN1CCN(Cc2ccccc2)CC1c1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12
• InChI: InChI=1S/C25H25FN6O/c1-30-12-13-31(15-18-6-3-2-4-7-18)17-22(30)24-29-28-23-11-10-19(16-32(23)24)25(33)27-21-9-5-8-20(26)14-21/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,27,33)
• InChIKey: CCKRMJDBDFPBBH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The IUPAC name of 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 131646668) is 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

What is the SMILES notation for 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The canonical SMILES for 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is CN1CCN(Cc2ccccc2)CC1c1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12.

What is the InChIKey of 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

The InChIKey is CCKRMJDBDFPBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-30-12-13-31(15-18-6-3-2-4-7-18)17-22(30)24-29-28-23-11-10-19(16-32(23)24)25(33)27-21-9-5-8-20(26)14-21/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,27,33).

What are the key properties of 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?

3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzyl-1-methylpiperazin-2-yl)-N-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 131646668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).