3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide

C33H38F3N5O5Si — CID 142518576

About 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide

3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide (PubChem CID 142518576) has the molecular formula C33H38F3N5O5Si and a molecular weight of 669.78 g/mol. Its IUPAC name is 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide
• PubChem CID: 142518576
• Molecular Formula: C33H38F3N5O5Si
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.26
• IUPAC Name: 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1cc(F)cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)NCC5(C)COC5)cc4F)c23)c1
• InChI: InChI=1S/C33H38F3N5O5Si/c1-33(17-45-18-33)16-39-32(43)40-23-13-25(35)29(26(36)14-23)46-27-6-7-38-30-28(27)24(15-41(30)19-44-8-9-47(3,4)5)20-10-21(31(42)37-2)12-22(34)11-20/h6-7,10-15H,8-9,16-19H2,1-5H3,(H,37,42)(H2,39,40,43)
• InChIKey: PBYWREMFASMJQS-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 115.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
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 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide?

The IUPAC name of 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide (CID 142518576) is 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide.

What is the SMILES notation for 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide?

The canonical SMILES for 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide is CNC(=O)c1cc(F)cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)NCC5(C)COC5)cc4F)c23)c1.

What is the InChIKey of 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide?

The InChIKey is PBYWREMFASMJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O5Si/c1-33(17-45-18-33)16-39-32(43)40-23-13-25(35)29(26(36)14-23)46-27-6-7-38-30-28(27)24(15-41(30)19-44-8-9-47(3,4)5)20-10-21(31(42)37-2)12-22(34)11-20/h6-7,10-15H,8-9,16-19H2,1-5H3,(H,37,42)(H2,39,40,43).

What are the key properties of 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide?

3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide has a molecular weight of 669.78 g/mol, XLogP of 6.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,6-difluoro-4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 142518576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).