tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate

C36H46F3N7O7SSi — CID 168945894

IUPACtert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
SMILESC[C@H](Oc1cc(-c2nn(COCC[Si](C)(C)C)c(Nc3ccn(CCOCC(=O)OC(C)(C)C)n3)c2C#N)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C36H46F3N7O7SSi/c1-24(25-8-11-27(37)12-9-25)52-30-20-26(10-13-29(30)44-54(48,49)35(38)39)33-28(21-40)34(46(43-33)23-51-18-19-55(5,6)7)41-31-14-15-45(42-31)16-17-50-22-32(47)53-36(2,3)4/h8-15,20,24,35,44H,16-19,22-23H2,1-7H3,(H,41,42)/t24-/m0/s1
InChIKeyNAHJXZVZPXQXAQ-DEOSSOPVSA-N
MW805.95 g/mol
LogP7.28
Rot. Bonds19

About tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate

tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate (PubChem CID 168945894) has the molecular formula C36H46F3N7O7SSi and a molecular weight of 805.95 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
PubChem CID168945894
Molecular FormulaC36H46F3N7O7SSi
Molecular Weight805.95 g/mol
Exact Mass805.29
IUPAC Nametert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate
SMILESC[C@H](Oc1cc(-c2nn(COCC[Si](C)(C)C)c(Nc3ccn(CCOCC(=O)OC(C)(C)C)n3)c2C#N)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C36H46F3N7O7SSi/c1-24(25-8-11-27(37)12-9-25)52-30-20-26(10-13-29(30)44-54(48,49)35(38)39)33-28(21-40)34(46(43-33)23-51-18-19-55(5,6)7)41-31-14-15-45(42-31)16-17-50-22-32(47)53-36(2,3)4/h8-15,20,24,35,44H,16-19,22-23H2,1-7H3,(H,41,42)/t24-/m0/s1
InChIKeyNAHJXZVZPXQXAQ-DEOSSOPVSA-N
XLogP7.28
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.95
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate (CID 168945894) is tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate is C[C@H](Oc1cc(-c2nn(COCC[Si](C)(C)C)c(Nc3ccn(CCOCC(=O)OC(C)(C)C)n3)c2C#N)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?
The InChIKey is NAHJXZVZPXQXAQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H46F3N7O7SSi/c1-24(25-8-11-27(37)12-9-25)52-30-20-26(10-13-29(30)44-54(48,49)35(38)39)33-28(21-40)34(46(43-33)23-51-18-19-55(5,6)7)41-31-14-15-45(42-31)16-17-50-22-32(47)53-36(2,3)4/h8-15,20,24,35,44H,16-19,22-23H2,1-7H3,(H,41,42)/t24-/m0/s1.
What are the key properties of tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate?
tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate has a molecular weight of 805.95 g/mol, XLogP of 7.28, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]pyrazol-1-yl]ethoxy]acetate is sourced from PubChem (CID 168945894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).