methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate

C24H32F3N3O5Si — CID 153446806

About methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate

methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate (PubChem CID 153446806) has the molecular formula C24H32F3N3O5Si and a molecular weight of 527.62 g/mol. Its IUPAC name is methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate
• PubChem CID: 153446806
• Molecular Formula: C24H32F3N3O5Si
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.21
• IUPAC Name: methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate
• SMILES: COC(=O)CCOC1Cc2ccccc2C1Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H32F3N3O5Si/c1-33-20(31)9-10-35-19-13-16-7-5-6-8-17(16)22(19)29-18-14-28-30(15-34-11-12-36(2,3)4)23(32)21(18)24(25,26)27/h5-8,14,19,22,29H,9-13,15H2,1-4H3
• InChIKey: BVFBFGOBVMZOQL-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate?

The IUPAC name of methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate (CID 153446806) is methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate.

What is the SMILES notation for methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate?

The canonical SMILES for methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate is COC(=O)CCOC1Cc2ccccc2C1Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

What is the InChIKey of methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate?

The InChIKey is BVFBFGOBVMZOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O5Si/c1-33-20(31)9-10-35-19-13-16-7-5-6-8-17(16)22(19)29-18-14-28-30(15-34-11-12-36(2,3)4)23(32)21(18)24(25,26)27/h5-8,14,19,22,29H,9-13,15H2,1-4H3.

What are the key properties of methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate?

methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate has a molecular weight of 527.62 g/mol, XLogP of 4.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]propanoate is sourced from PubChem (CID 153446806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).