tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

C45H53F2N5O6Si — CID 142504010

IUPACtert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C45H53F2N5O6Si/c1-42(2,3)58-41(55)52-37-22-23-38(49-36(37)30-48-52)50-39(53)31-51(40(54)44(24-26-45(46,47)27-25-44)32-18-20-33(56-7)21-19-32)28-29-57-59(43(4,5)6,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-23,30H,24-29,31H2,1-7H3,(H,49,50,53)
InChIKeyNPPGDDVZZZMXJM-UHFFFAOYSA-N
MW826.03 g/mol
LogP7.71
Rot. Bonds12

About tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate

tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 142504010) has the molecular formula C45H53F2N5O6Si and a molecular weight of 826.03 g/mol. Its IUPAC name is tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID142504010
Molecular FormulaC45H53F2N5O6Si
Molecular Weight826.03 g/mol
Exact Mass825.37
IUPAC Nametert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C45H53F2N5O6Si/c1-42(2,3)58-41(55)52-37-22-23-38(49-36(37)30-48-52)50-39(53)31-51(40(54)44(24-26-45(46,47)27-25-44)32-18-20-33(56-7)21-19-32)28-29-57-59(43(4,5)6,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-23,30H,24-29,31H2,1-7H3,(H,49,50,53)
InChIKeyNPPGDDVZZZMXJM-UHFFFAOYSA-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 ≤ 500826.03
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 142504010) is tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N(CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is NPPGDDVZZZMXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53F2N5O6Si/c1-42(2,3)58-41(55)52-37-22-23-38(49-36(37)30-48-52)50-39(53)31-51(40(54)44(24-26-45(46,47)27-25-44)32-18-20-33(56-7)21-19-32)28-29-57-59(43(4,5)6,34-14-10-8-11-15-34)35-16-12-9-13-17-35/h8-23,30H,24-29,31H2,1-7H3,(H,49,50,53).
What are the key properties of tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 826.03 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-[[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]acetyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 142504010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).