methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate

C39H41F3N6O7SSi — CID 168945468

IUPACmethyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(Nc3c(C#N)c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)nn3COCC[Si](C)(C)C)nc2)c1
InChIInChI=1S/C39H41F3N6O7SSi/c1-25(27-9-12-30(40)13-10-27)55-34-20-28(11-15-33(34)47-56(50,51)39(41)42)36-32(21-43)37(48(46-36)24-53-17-18-57(3,4)5)45-35-16-14-31(22-44-35)54-23-26-7-6-8-29(19-26)38(49)52-2/h6-16,19-20,22,25,39,47H,17-18,23-24H2,1-5H3,(H,44,45)/t25-/m0/s1
InChIKeyUPEQDHRFPKKBLY-VWLOTQADSA-N
MW822.94 g/mol
LogP8.48
Rot. Bonds18

About methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate

methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate (PubChem CID 168945468) has the molecular formula C39H41F3N6O7SSi and a molecular weight of 822.94 g/mol. Its IUPAC name is methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate
PubChem CID168945468
Molecular FormulaC39H41F3N6O7SSi
Molecular Weight822.94 g/mol
Exact Mass822.25
IUPAC Namemethyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(Nc3c(C#N)c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)nn3COCC[Si](C)(C)C)nc2)c1
InChIInChI=1S/C39H41F3N6O7SSi/c1-25(27-9-12-30(40)13-10-27)55-34-20-28(11-15-33(34)47-56(50,51)39(41)42)36-32(21-43)37(48(46-36)24-53-17-18-57(3,4)5)45-35-16-14-31(22-44-35)54-23-26-7-6-8-29(19-26)38(49)52-2/h6-16,19-20,22,25,39,47H,17-18,23-24H2,1-5H3,(H,44,45)/t25-/m0/s1
InChIKeyUPEQDHRFPKKBLY-VWLOTQADSA-N
XLogP8.48
TPSA166.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.94
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate?
The IUPAC name of methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate (CID 168945468) is methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate?
The canonical SMILES for methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate is COC(=O)c1cccc(COc2ccc(Nc3c(C#N)c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)nn3COCC[Si](C)(C)C)nc2)c1.
What is the InChIKey of methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate?
The InChIKey is UPEQDHRFPKKBLY-VWLOTQADSA-N. The full InChI is InChI=1S/C39H41F3N6O7SSi/c1-25(27-9-12-30(40)13-10-27)55-34-20-28(11-15-33(34)47-56(50,51)39(41)42)36-32(21-43)37(48(46-36)24-53-17-18-57(3,4)5)45-35-16-14-31(22-44-35)54-23-26-7-6-8-29(19-26)38(49)52-2/h6-16,19-20,22,25,39,47H,17-18,23-24H2,1-5H3,(H,44,45)/t25-/m0/s1.
What are the key properties of methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate?
methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate has a molecular weight of 822.94 g/mol, XLogP of 8.48, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[[4-cyano-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]amino]-3-pyridinyl]oxymethyl]benzoate is sourced from PubChem (CID 168945468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).