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

C27H32FN7O2 — CID 121072176

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

1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide (PubChem CID 121072176) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide
• PubChem CID: 121072176
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide
• SMILES: O=C(NCCOc1cc(N2CCCCC2)ncn1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
• InChI: InChI=1S/C27H32FN7O2/c28-22-6-4-20(5-7-22)23-8-9-24(33-32-23)35-15-10-21(11-16-35)27(36)29-12-17-37-26-18-25(30-19-31-26)34-13-2-1-3-14-34/h4-9,18-19,21H,1-3,10-17H2,(H,29,36)
• InChIKey: WNJVVJAJROBJMC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.47
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-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide (CID 121072176) is 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide is O=C(NCCOc1cc(N2CCCCC2)ncn1)C1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.

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

The InChIKey is WNJVVJAJROBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O2/c28-22-6-4-20(5-7-22)23-8-9-24(33-32-23)35-15-10-21(11-16-35)27(36)29-12-17-37-26-18-25(30-19-31-26)34-13-2-1-3-14-34/h4-9,18-19,21H,1-3,10-17H2,(H,29,36).

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

1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 3.47, 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-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide is sourced from PubChem (CID 121072176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).