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

C46H55F2N5O6Si — CID 150158619

IUPACtert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N(C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C46H55F2N5O6Si/c1-43(2,3)59-42(56)53-37-23-24-39(50-36(37)31-49-53)51-40(54)38(25-30-58-60(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)52(7)41(55)45(26-28-46(47,48)29-27-45)32-19-21-33(57-8)22-20-32/h9-24,31,38H,25-30H2,1-8H3,(H,50,51,54)/t38-/m1/s1
InChIKeyFGTXDIDOHDZQPB-KXQOOQHDSA-N
MW840.06 g/mol
LogP8.10
Rot. Bonds12

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

tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (PubChem CID 150158619) has the molecular formula C46H55F2N5O6Si and a molecular weight of 840.06 g/mol. Its IUPAC name is tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
PubChem CID150158619
Molecular FormulaC46H55F2N5O6Si
Molecular Weight840.06 g/mol
Exact Mass839.39
IUPAC Nametert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
SMILESCOc1ccc(C2(C(=O)N(C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C46H55F2N5O6Si/c1-43(2,3)59-42(56)53-37-23-24-39(50-36(37)31-49-53)51-40(54)38(25-30-58-60(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)52(7)41(55)45(26-28-46(47,48)29-27-45)32-19-21-33(57-8)22-20-32/h9-24,31,38H,25-30H2,1-8H3,(H,50,51,54)/t38-/m1/s1
InChIKeyFGTXDIDOHDZQPB-KXQOOQHDSA-N
XLogP8.10
TPSA124.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]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-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate (CID 150158619) is tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is COc1ccc(C2(C(=O)N(C)[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)Nc3ccc4c(cnn4C(=O)OC(C)(C)C)n3)CCC(F)(F)CC2)cc1.
What is the InChIKey of tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
The InChIKey is FGTXDIDOHDZQPB-KXQOOQHDSA-N. The full InChI is InChI=1S/C46H55F2N5O6Si/c1-43(2,3)59-42(56)53-37-23-24-39(50-36(37)31-49-53)51-40(54)38(25-30-58-60(44(4,5)6,34-15-11-9-12-16-34)35-17-13-10-14-18-35)52(7)41(55)45(26-28-46(47,48)29-27-45)32-19-21-33(57-8)22-20-32/h9-24,31,38H,25-30H2,1-8H3,(H,50,51,54)/t38-/m1/s1.
What are the key properties of tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate?
tert-butyl 5-[[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate has a molecular weight of 840.06 g/mol, XLogP of 8.10, 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)-4-[tert-butyl(diphenyl)silyl]oxy-2-[[4,4-difluoro-1-(4-methoxyphenyl)cyclohexanecarbonyl]-methylamino]butanoyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate is sourced from PubChem (CID 150158619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).