4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

C27H25F3N6O2 — CID 134436794

About 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile

4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 134436794) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• PubChem CID: 134436794
• Molecular Formula: C27H25F3N6O2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile
• SMILES: N#Cc1cnn2cc(OCCOC(F)(F)F)cc(-c3ccc(N4CCN(Cc5ccccc5)CC4)nc3)c12
• InChI: InChI=1S/C27H25F3N6O2/c28-27(29,30)38-13-12-37-23-14-24(26-22(15-31)17-33-36(26)19-23)21-6-7-25(32-16-21)35-10-8-34(9-11-35)18-20-4-2-1-3-5-20/h1-7,14,16-17,19H,8-13,18H2
• InChIKey: IGSIFVBYDVPLOL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 78.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The IUPAC name of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 134436794) is 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile.

What is the SMILES notation for 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The canonical SMILES for 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is N#Cc1cnn2cc(OCCOC(F)(F)F)cc(-c3ccc(N4CCN(Cc5ccccc5)CC4)nc3)c12.

What is the InChIKey of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

The InChIKey is IGSIFVBYDVPLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c28-27(29,30)38-13-12-37-23-14-24(26-22(15-31)17-33-36(26)19-23)21-6-7-25(32-16-21)35-10-8-34(9-11-35)18-20-4-2-1-3-5-20/h1-7,14,16-17,19H,8-13,18H2.

What are the key properties of 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile?

4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 522.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-6-[2-(trifluoromethoxy)ethoxy]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 134436794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).