N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide

C28H26F2N6O2 — CID 121071326

About N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide

N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 121071326) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
• PubChem CID: 121071326
• Molecular Formula: C28H26F2N6O2
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide
• SMILES: O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1
• InChI: InChI=1S/C28H26F2N6O2/c29-22-7-3-19(4-8-22)24-11-13-26(33-32-24)35-16-1-2-21(18-35)28(38)31-15-17-36-27(37)14-12-25(34-36)20-5-9-23(30)10-6-20/h3-14,21H,1-2,15-18H2,(H,31,38)
• InChIKey: HTSDAIIWMKHVAY-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide?

The IUPAC name of N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide (CID 121071326) is N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide is O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1.

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

The InChIKey is HTSDAIIWMKHVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c29-22-7-3-19(4-8-22)24-11-13-26(33-32-24)35-16-1-2-21(18-35)28(38)31-15-17-36-27(37)14-12-25(34-36)20-5-9-23(30)10-6-20/h3-14,21H,1-2,15-18H2,(H,31,38).

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

N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 121071326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).