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

C32H37F3N4O5Si — CID 162172920

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

1-[3,5-difluoro-4-[3-(2-fluoro-4-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (PubChem CID 162172920) has the molecular formula C32H37F3N4O5Si and a molecular weight of 642.75 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• PubChem CID: 162172920
• Molecular Formula: C32H37F3N4O5Si
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.25
• IUPAC Name: 1-[3,5-difluoro-4-[3-(2-fluoro-4-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• SMILES: COc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)NCC5(C)COC5)cc4F)c23)c(F)c1
• InChI: InChI=1S/C32H37F3N4O5Si/c1-32(17-43-18-32)16-37-31(40)38-20-12-25(34)29(26(35)13-20)44-27-8-9-36-30-28(27)23(22-7-6-21(41-2)14-24(22)33)15-39(30)19-42-10-11-45(3,4)5/h6-9,12-15H,10-11,16-19H2,1-5H3,(H2,37,38,40)
• InChIKey: ZOAHSMZDGSOBLE-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	7.39
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 1-[3,5-difluoro-4-[3-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (CID 162172920) is 1-[3,5-difluoro-4-[3-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-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-(2-fluoro-4-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is COc1ccc(-c2cn(COCC[Si](C)(C)C)c3nccc(Oc4c(F)cc(NC(=O)NCC5(C)COC5)cc4F)c23)c(F)c1.

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

The InChIKey is ZOAHSMZDGSOBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O5Si/c1-32(17-43-18-32)16-37-31(40)38-20-12-25(34)29(26(35)13-20)44-27-8-9-36-30-28(27)23(22-7-6-21(41-2)14-24(22)33)15-39(30)19-42-10-11-45(3,4)5/h6-9,12-15H,10-11,16-19H2,1-5H3,(H2,37,38,40).

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

1-[3,5-difluoro-4-[3-(2-fluoro-4-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea has a molecular weight of 642.75 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[3-(2-fluoro-4-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is sourced from PubChem (CID 162172920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).