tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C45H53F2N5O6Si — CID 151477295

IUPACtert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(cnn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C45H53F2N5O6Si/c1-42(2,3)58-41(55)52-36-23-24-38(49-35(36)29-48-52)50-39(53)37(30-57-59(43(4,5)6,33-15-11-9-12-16-33)34-17-13-10-14-18-34)51(7)40(54)44(25-27-45(46,47)28-26-44)31-19-21-32(56-8)22-20-31/h9-24,29,37H,25-28,30H2,1-8H3,(H,49,50,53)/t37-/m1/s1/i7D3
InChIKeyPLSKWXCKMVDFQH-GBFIEOLBSA-N
MW829.05 g/mol
LogP7.71
Rot. Bonds12

About tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 151477295) has the molecular formula C45H53F2N5O6Si and a molecular weight of 829.05 g/mol. Its IUPAC name is tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID151477295
Molecular FormulaC45H53F2N5O6Si
Molecular Weight829.05 g/mol
Exact Mass828.39
IUPAC Nametert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILES[2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(cnn2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C45H53F2N5O6Si/c1-42(2,3)58-41(55)52-36-23-24-38(49-35(36)29-48-52)50-39(53)37(30-57-59(43(4,5)6,33-15-11-9-12-16-33)34-17-13-10-14-18-34)51(7)40(54)44(25-27-45(46,47)28-26-44)31-19-21-32(56-8)22-20-31/h9-24,29,37H,25-28,30H2,1-8H3,(H,49,50,53)/t37-/m1/s1/i7D3
InChIKeyPLSKWXCKMVDFQH-GBFIEOLBSA-N
XLogP7.71
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.05
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 151477295) is tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is [2H]C([2H])([2H])N(C(=O)C1(c2ccc(OC)cc2)CCC(F)(F)CC1)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)Nc1ccc2c(cnn2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is PLSKWXCKMVDFQH-GBFIEOLBSA-N. The full InChI is InChI=1S/C45H53F2N5O6Si/c1-42(2,3)58-41(55)52-36-23-24-38(49-35(36)29-48-52)50-39(53)37(30-57-59(43(4,5)6,33-15-11-9-12-16-33)34-17-13-10-14-18-34)51(7)40(54)44(25-27-45(46,47)28-26-44)31-19-21-32(56-8)22-20-31/h9-24,29,37H,25-28,30H2,1-8H3,(H,49,50,53)/t37-/m1/s1/i7D3.
What are the key properties of tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 829.05 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-(trideuteriomethyl)amino]propanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 151477295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).