tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate

C25H30BrFN4O4Si — CID 156845944

About tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate

tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate (PubChem CID 156845944) has the molecular formula C25H30BrFN4O4Si and a molecular weight of 577.53 g/mol. Its IUPAC name is tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate
• PubChem CID: 156845944
• Molecular Formula: C25H30BrFN4O4Si
• Molecular Weight: 577.53 g/mol
• Exact Mass: 576.12
• IUPAC Name: tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(Oc2c(C#N)cnc3c2c(Br)cn3COCC[Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C25H30BrFN4O4Si/c1-25(2,3)35-24(32)30-17-7-8-20(19(27)11-17)34-22-16(12-28)13-29-23-21(22)18(26)14-31(23)15-33-9-10-36(4,5)6/h7-8,11,13-14H,9-10,15H2,1-6H3,(H,30,32)
• InChIKey: JQDNCXAITTZPIN-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 98.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.53
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate (CID 156845944) is tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Oc2c(C#N)cnc3c2c(Br)cn3COCC[Si](C)(C)C)c(F)c1.

What is the InChIKey of tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate?

The InChIKey is JQDNCXAITTZPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrFN4O4Si/c1-25(2,3)35-24(32)30-17-7-8-20(19(27)11-17)34-22-16(12-28)13-29-23-21(22)18(26)14-31(23)15-33-9-10-36(4,5)6/h7-8,11,13-14H,9-10,15H2,1-6H3,(H,30,32).

What are the key properties of tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate?

tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate has a molecular weight of 577.53 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-bromo-5-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]carbamate is sourced from PubChem (CID 156845944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).