tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate

C26H41BrClN3O4Si — CID 140772047

About tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate

tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate (PubChem CID 140772047) has the molecular formula C26H41BrClN3O4Si and a molecular weight of 603.07 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate
• PubChem CID: 140772047
• Molecular Formula: C26H41BrClN3O4Si
• Molecular Weight: 603.07 g/mol
• Exact Mass: 601.17
• IUPAC Name: tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate
• SMILES: CC(C)(C)OC(=O)C(C)(C)C1CCC(Oc2nc3cc(Cl)c(Br)nc3n2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C26H41BrClN3O4Si/c1-25(2,3)35-23(32)26(4,5)17-9-11-18(12-10-17)34-24-29-20-15-19(28)21(27)30-22(20)31(24)16-33-13-14-36(6,7)8/h15,17-18H,9-14,16H2,1-8H3
• InChIKey: MLSPRDWOAKFFMQ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.07
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate?

The IUPAC name of tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate (CID 140772047) is tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate.

What is the SMILES notation for tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate?

The canonical SMILES for tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)C1CCC(Oc2nc3cc(Cl)c(Br)nc3n2COCC[Si](C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate?

The InChIKey is MLSPRDWOAKFFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41BrClN3O4Si/c1-25(2,3)35-23(32)26(4,5)17-9-11-18(12-10-17)34-24-29-20-15-19(28)21(27)30-22(20)31(24)16-33-13-14-36(6,7)8/h15,17-18H,9-14,16H2,1-8H3.

What are the key properties of tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate?

tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate has a molecular weight of 603.07 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[5-bromo-6-chloro-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxycyclohexyl]-2-methylpropanoate is sourced from PubChem (CID 140772047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).