4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H26ClF3N6O4 — CID 146231737

About 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146231737) has the molecular formula C21H26ClF3N6O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146231737
• Molecular Formula: C21H26ClF3N6O4
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.17
• IUPAC Name: 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: COC[C@@H](CCCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C21H26ClF3N6O4/c1-34-13-15(35-16-12-28-29-19(33)18(16)21(23,24)25)4-2-3-5-17(32)30-6-8-31(9-7-30)20-26-10-14(22)11-27-20/h10-12,15H,2-9,13H2,1H3,(H,29,33)/t15-/m1/s1
• InChIKey: XBKWHOXTKXVDDL-OAHLLOKOSA-N
• XLogP: 2.54
• TPSA: 113.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	2.54
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 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146231737) is 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is COC[C@@H](CCCCC(=O)N1CCN(c2ncc(Cl)cn2)CC1)Oc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is XBKWHOXTKXVDDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26ClF3N6O4/c1-34-13-15(35-16-12-28-29-19(33)18(16)21(23,24)25)4-2-3-5-17(32)30-6-8-31(9-7-30)20-26-10-14(22)11-27-20/h10-12,15H,2-9,13H2,1H3,(H,29,33)/t15-/m1/s1.

What are the key properties of 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 518.92 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146231737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).