2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine

C29H39F2N5O3Si — CID 159302809

About 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 159302809) has the molecular formula C29H39F2N5O3Si and a molecular weight of 571.75 g/mol. Its IUPAC name is 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
• PubChem CID: 159302809
• Molecular Formula: C29H39F2N5O3Si
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.28
• IUPAC Name: 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine
• SMILES: COc1cc(OC)c(F)c(Cc2cn(COCC[Si](C)(C)C)c3ncc(-c4cnn(CCN(C)C)c4)cc23)c1F
• InChI: InChI=1S/C29H39F2N5O3Si/c1-34(2)8-9-36-18-22(16-33-36)20-12-23-21(13-24-27(30)25(37-3)14-26(38-4)28(24)31)17-35(29(23)32-15-20)19-39-10-11-40(5,6)7/h12,14-18H,8-11,13,19H2,1-7H3
• InChIKey: LBNWDULWTOUERB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 66.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 159302809) is 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine is COc1cc(OC)c(F)c(Cc2cn(COCC[Si](C)(C)C)c3ncc(-c4cnn(CCN(C)C)c4)cc23)c1F.

What is the InChIKey of 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

The InChIKey is LBNWDULWTOUERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5O3Si/c1-34(2)8-9-36-18-22(16-33-36)20-12-23-21(13-24-27(30)25(37-3)14-26(38-4)28(24)31)17-35(29(23)32-15-20)19-39-10-11-40(5,6)7/h12,14-18H,8-11,13,19H2,1-7H3.

What are the key properties of 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine?

2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 571.75 g/mol, XLogP of 5.66, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 159302809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).