tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate

C35H49F2N7O5Si — CID 71279813

About tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate (PubChem CID 71279813) has the molecular formula C35H49F2N7O5Si and a molecular weight of 713.90 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 71279813
• Molecular Formula: C35H49F2N7O5Si
• Molecular Weight: 713.90 g/mol
• Exact Mass: 713.35
• IUPAC Name: tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccc(OC(F)F)cc34)nc12
• InChI: InChI=1S/C35H49F2N7O5Si/c1-34(2,3)40-31(45)25-20-43(21-47-16-17-50(7,8)9)30-29(25)39-26(19-38-30)28-24-18-23(48-32(36)37)10-11-27(24)44(41-28)22-12-14-42(15-13-22)33(46)49-35(4,5)6/h10-11,18-20,22,32H,12-17,21H2,1-9H3,(H,40,45)
• InChIKey: UIUKZCQNEOIGLD-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 125.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.90
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate (CID 71279813) is tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate is CC(C)(C)NC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccc(OC(F)F)cc34)nc12.

What is the InChIKey of tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate?

The InChIKey is UIUKZCQNEOIGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F2N7O5Si/c1-34(2,3)40-31(45)25-20-43(21-47-16-17-50(7,8)9)30-29(25)39-26(19-38-30)28-24-18-23(48-32(36)37)10-11-27(24)44(41-28)22-12-14-42(15-13-22)33(46)49-35(4,5)6/h10-11,18-20,22,32H,12-17,21H2,1-9H3,(H,40,45).

What are the key properties of tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate has a molecular weight of 713.90 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[7-(tert-butylcarbamoyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-5-(difluoromethoxy)indazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71279813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).