1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde

C20H16BrClFN5O3 — CID 163918464

About 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde

1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde (PubChem CID 163918464) has the molecular formula C20H16BrClFN5O3 and a molecular weight of 508.74 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
• PubChem CID: 163918464
• Molecular Formula: C20H16BrClFN5O3
• Molecular Weight: 508.74 g/mol
• Exact Mass: 507.01
• IUPAC Name: 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde
• SMILES: O=Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1
• InChI: InChI=1S/C20H16BrClFN5O3/c21-15-2-1-13(7-16(15)23)28-19(30)8-18(17(11-29)26-28)31-14-3-5-27(6-4-14)20-24-9-12(22)10-25-20/h1-2,7-11,14H,3-6H2
• InChIKey: QYIRSZAKTIFLQQ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?

The IUPAC name of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde (CID 163918464) is 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde.

What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?

The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde is O=Cc1nn(-c2ccc(Br)c(F)c2)c(=O)cc1OC1CCN(c2ncc(Cl)cn2)CC1.

What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?

The InChIKey is QYIRSZAKTIFLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClFN5O3/c21-15-2-1-13(7-16(15)23)28-19(30)8-18(17(11-29)26-28)31-14-3-5-27(6-4-14)20-24-9-12(22)10-25-20/h1-2,7-11,14H,3-6H2.

What are the key properties of 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde?

1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde has a molecular weight of 508.74 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbaldehyde is sourced from PubChem (CID 163918464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).