methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate

C37H40F3N7O6SSi — CID 174053684

About methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate

methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 174053684) has the molecular formula C37H40F3N7O6SSi and a molecular weight of 795.92 g/mol. Its IUPAC name is methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate
• PubChem CID: 174053684
• Molecular Formula: C37H40F3N7O6SSi
• Molecular Weight: 795.92 g/mol
• Exact Mass: 795.25
• IUPAC Name: methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cn2ccc(Nc3c(C#N)c(-c4ccc(NS(=O)(=O)C(F)F)c(OC(C)c5ccc(F)cc5)c4)nn3COCC[Si](C)(C)C)n2)cc1
• InChI: InChI=1S/C37H40F3N7O6SSi/c1-24(26-10-13-29(38)14-11-26)53-32-20-28(12-15-31(32)45-54(49,50)37(39)40)34-30(21-41)35(47(44-34)23-52-18-19-55(3,4)5)42-33-16-17-46(43-33)22-25-6-8-27(9-7-25)36(48)51-2/h6-17,20,24,37,45H,18-19,22-23H2,1-5H3,(H,42,43)
• InChIKey: XUEADNTUOAUHRC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 162.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.92
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate (CID 174053684) is methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc(Nc3c(C#N)c(-c4ccc(NS(=O)(=O)C(F)F)c(OC(C)c5ccc(F)cc5)c4)nn3COCC[Si](C)(C)C)n2)cc1.

What is the InChIKey of methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate?

The InChIKey is XUEADNTUOAUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N7O6SSi/c1-24(26-10-13-29(38)14-11-26)53-32-20-28(12-15-31(32)45-54(49,50)37(39)40)34-30(21-41)35(47(44-34)23-52-18-19-55(3,4)5)42-33-16-17-46(43-33)22-25-6-8-27(9-7-25)36(48)51-2/h6-17,20,24,37,45H,18-19,22-23H2,1-5H3,(H,42,43).

What are the key properties of methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate?

methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 795.92 g/mol, XLogP of 7.75, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 174053684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).