1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide

C26H25FN6O2S — CID 121071330

About 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide

1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide (PubChem CID 121071330) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide
• PubChem CID: 121071330
• Molecular Formula: C26H25FN6O2S
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.17
• IUPAC Name: 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide
• SMILES: O=C(NCCOc1ccc(-c2cccs2)nn1)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1
• InChI: InChI=1S/C26H25FN6O2S/c27-20-7-5-18(6-8-20)21-9-11-24(31-29-21)33-14-1-3-19(17-33)26(34)28-13-15-35-25-12-10-22(30-32-25)23-4-2-16-36-23/h2,4-12,16,19H,1,3,13-15,17H2,(H,28,34)
• InChIKey: XXLQZFZUBDGVIR-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
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 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide?

The IUPAC name of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide (CID 121071330) is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide is O=C(NCCOc1ccc(-c2cccs2)nn1)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1.

What is the InChIKey of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide?

The InChIKey is XXLQZFZUBDGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c27-20-7-5-18(6-8-20)21-9-11-24(31-29-21)33-14-1-3-19(17-33)26(34)28-13-15-35-25-12-10-22(30-32-25)23-4-2-16-36-23/h2,4-12,16,19H,1,3,13-15,17H2,(H,28,34).

What are the key properties of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide?

1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-thiophen-2-ylpyridazin-3-yl)oxyethyl]piperidine-3-carboxamide is sourced from PubChem (CID 121071330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).