2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide

C29H39F4N7O4Si — CID 174107555

About 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide

2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide (PubChem CID 174107555) has the molecular formula C29H39F4N7O4Si and a molecular weight of 653.75 g/mol. Its IUPAC name is 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide.

Molecular Properties

• Compound Name: 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
• PubChem CID: 174107555
• Molecular Formula: C29H39F4N7O4Si
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.28
• IUPAC Name: 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
• SMILES: CC(CONC(=O)CC1CCN(c2ncc3cc(F)ccc3n2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C29H39F4N7O4Si/c1-19(36-24-16-35-40(18-43-11-12-45(2,3)4)27(42)26(24)29(31,32)33)17-44-38-25(41)13-20-7-9-39(10-8-20)28-34-15-21-14-22(30)5-6-23(21)37-28/h5-6,14-16,19-20,36H,7-13,17-18H2,1-4H3,(H,38,41)
• InChIKey: CASYFLGHGLMRCP-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?

The IUPAC name of 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide (CID 174107555) is 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide.

What is the SMILES notation for 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?

The canonical SMILES for 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide is CC(CONC(=O)CC1CCN(c2ncc3cc(F)ccc3n2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

What is the InChIKey of 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?

The InChIKey is CASYFLGHGLMRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F4N7O4Si/c1-19(36-24-16-35-40(18-43-11-12-45(2,3)4)27(42)26(24)29(31,32)33)17-44-38-25(41)13-20-7-9-39(10-8-20)28-34-15-21-14-22(30)5-6-23(21)37-28/h5-6,14-16,19-20,36H,7-13,17-18H2,1-4H3,(H,38,41).

What are the key properties of 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide?

2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide has a molecular weight of 653.75 g/mol, XLogP of 4.81, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide is sourced from PubChem (CID 174107555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).