2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate

C24H32F3N7O4Si — CID 153446866

About 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate

2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 153446866) has the molecular formula C24H32F3N7O4Si and a molecular weight of 567.65 g/mol. Its IUPAC name is 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
• PubChem CID: 153446866
• Molecular Formula: C24H32F3N7O4Si
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
• SMILES: C[Si](C)(C)CCOCn1ncc(NCCOC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1=O
• InChI: InChI=1S/C24H32F3N7O4Si/c1-39(2,3)13-12-37-17-34-22(35)21(24(25,26)27)19(16-31-34)29-6-11-38-23(36)33-9-7-32(8-10-33)20-5-4-18(14-28)15-30-20/h4-5,15-16,29H,6-13,17H2,1-3H3
• InChIKey: JPGNYLGLGXWJBN-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 125.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?

The IUPAC name of 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate (CID 153446866) is 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate.

What is the SMILES notation for 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?

The canonical SMILES for 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate is C[Si](C)(C)CCOCn1ncc(NCCOC(=O)N2CCN(c3ccc(C#N)cn3)CC2)c(C(F)(F)F)c1=O.

What is the InChIKey of 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?

The InChIKey is JPGNYLGLGXWJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N7O4Si/c1-39(2,3)13-12-37-17-34-22(35)21(24(25,26)27)19(16-31-34)29-6-11-38-23(36)33-9-7-32(8-10-33)20-5-4-18(14-28)15-30-20/h4-5,15-16,29H,6-13,17H2,1-3H3.

What are the key properties of 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate?

2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]ethyl 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 153446866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).