tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate

C35H49F2N7O5Si — CID 71280137

IUPACtert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC4CCN(C(=O)OC(C)(C)C)C4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C35H49F2N7O5Si/c1-34(2,3)40-31(45)25-20-43(21-47-14-15-50(7,8)9)30-29(25)39-26(17-38-30)28-24-16-23(48-32(36)37)10-11-27(24)44(41-28)19-22-12-13-42(18-22)33(46)49-35(4,5)6/h10-11,16-17,20,22,32H,12-15,18-19,21H2,1-9H3,(H,40,45)
InChIKeyJMHCIFOZKYDLQX-UHFFFAOYSA-N
MW713.90 g/mol
LogP7.15
Rot. Bonds11

About tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 71280137) has the molecular formula C35H49F2N7O5Si and a molecular weight of 713.90 g/mol. Its IUPAC name is tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID71280137
Molecular FormulaC35H49F2N7O5Si
Molecular Weight713.90 g/mol
Exact Mass713.35
IUPAC Nametert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC4CCN(C(=O)OC(C)(C)C)C4)c4ccc(OC(F)F)cc34)nc12
InChIInChI=1S/C35H49F2N7O5Si/c1-34(2,3)40-31(45)25-20-43(21-47-14-15-50(7,8)9)30-29(25)39-26(17-38-30)28-24-16-23(48-32(36)37)10-11-27(24)44(41-28)19-22-12-13-42(18-22)33(46)49-35(4,5)6/h10-11,16-17,20,22,32H,12-15,18-19,21H2,1-9H3,(H,40,45)
InChIKeyJMHCIFOZKYDLQX-UHFFFAOYSA-N
XLogP7.15
TPSA125.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 71280137) is tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(CC4CCN(C(=O)OC(C)(C)C)C4)c4ccc(OC(F)F)cc34)nc12.
What is the InChIKey of tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JMHCIFOZKYDLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F2N7O5Si/c1-34(2,3)40-31(45)25-20-43(21-47-14-15-50(7,8)9)30-29(25)39-26(17-38-30)28-24-16-23(48-32(36)37)10-11-27(24)44(41-28)19-22-12-13-42(18-22)33(46)49-35(4,5)6/h10-11,16-17,20,22,32H,12-15,18-19,21H2,1-9H3,(H,40,45).
What are the key properties of tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 713.90 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71280137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).