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

IUPAC2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
SMILESCC(CONC(=O)CC1CCN(c2ncc3cc(F)ccc3n2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=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)
InChIKeyCASYFLGHGLMRCP-UHFFFAOYSA-N
MW653.75 g/mol
LogP4.81
Rot. Bonds13

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 Name2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
PubChem CID174107555
Molecular FormulaC29H39F4N7O4Si
Molecular Weight653.75 g/mol
Exact Mass653.28
IUPAC Name2-[1-(6-fluoroquinazolin-2-yl)piperidin-4-yl]-N-[2-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]propoxy]acetamide
SMILESCC(CONC(=O)CC1CCN(c2ncc3cc(F)ccc3n2)CC1)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
InChIInChI=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)
InChIKeyCASYFLGHGLMRCP-UHFFFAOYSA-N
XLogP4.81
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.75
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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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).