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

C33H37F4N5O5Si — CID 142518607

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

3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 142518607) has the molecular formula C33H37F4N5O5Si and a molecular weight of 687.77 g/mol. Its IUPAC name is 3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide
• PubChem CID: 142518607
• Molecular Formula: C33H37F4N5O5Si
• Molecular Weight: 687.77 g/mol
• Exact Mass: 687.25
• IUPAC Name: 3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cc(F)cc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)NCC5(F)COC5)cc4F)c23)c1
• InChI: InChI=1S/C33H37F4N5O5Si/c1-41(2)31(43)21-10-20(11-22(34)12-21)24-15-42(19-45-8-9-48(3,4)5)30-28(24)27(6-7-38-30)47-29-25(35)13-23(14-26(29)36)40-32(44)39-16-33(37)17-46-18-33/h6-7,10-15H,8-9,16-19H2,1-5H3,(H2,39,40,44)
• InChIKey: FFCHXGJQPUSVKI-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.77
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
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-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide (CID 142518607) is 3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide.

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

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

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

The InChIKey is FFCHXGJQPUSVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N5O5Si/c1-41(2)31(43)21-10-20(11-22(34)12-21)24-15-42(19-45-8-9-48(3,4)5)30-28(24)27(6-7-38-30)47-29-25(35)13-23(14-26(29)36)40-32(44)39-16-33(37)17-46-18-33/h6-7,10-15H,8-9,16-19H2,1-5H3,(H2,39,40,44).

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

3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 687.77 g/mol, XLogP of 6.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,6-difluoro-4-[(3-fluorooxetan-3-yl)methylcarbamoylamino]phenoxy]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 142518607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).