1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

C29H38F2N4O6Si — CID 142518624

About 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea

1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (PubChem CID 142518624) has the molecular formula C29H38F2N4O6Si and a molecular weight of 604.73 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• PubChem CID: 142518624
• Molecular Formula: C29H38F2N4O6Si
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.25
• IUPAC Name: 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• SMILES: COC1(c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)NCC5(C)COC5)cc4F)c23)COC1
• InChI: InChI=1S/C29H38F2N4O6Si/c1-28(14-39-15-28)13-33-27(36)34-19-10-21(30)25(22(31)11-19)41-23-6-7-32-26-24(23)20(29(37-2)16-40-17-29)12-35(26)18-38-8-9-42(3,4)5/h6-7,10-12H,8-9,13-18H2,1-5H3,(H2,33,34,36)
• InChIKey: QSDPKBFXISVZIN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
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 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

The IUPAC name of 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (CID 142518624) is 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea.

What is the SMILES notation for 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

The canonical SMILES for 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is COC1(c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)NCC5(C)COC5)cc4F)c23)COC1.

What is the InChIKey of 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

The InChIKey is QSDPKBFXISVZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N4O6Si/c1-28(14-39-15-28)13-33-27(36)34-19-10-21(30)25(22(31)11-19)41-23-6-7-32-26-24(23)20(29(37-2)16-40-17-29)12-35(26)18-38-8-9-42(3,4)5/h6-7,10-12H,8-9,13-18H2,1-5H3,(H2,33,34,36).

What are the key properties of 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea has a molecular weight of 604.73 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[3-(3-methoxyoxetan-3-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is sourced from PubChem (CID 142518624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).