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

C34H39F3N4O5Si — CID 167547364

About 1-[3,5-difluoro-4-[3-(3-fluoro-5-propanoylphenyl)-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-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (PubChem CID 167547364) has the molecular formula C34H39F3N4O5Si and a molecular weight of 668.79 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-(3-fluoro-5-propanoylphenyl)-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-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• PubChem CID: 167547364
• Molecular Formula: C34H39F3N4O5Si
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.26
• IUPAC Name: 1-[3,5-difluoro-4-[3-(3-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea
• SMILES: CCC(=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/C34H39F3N4O5Si/c1-6-28(42)22-11-21(12-23(35)13-22)25-16-41(20-44-9-10-47(3,4)5)32-30(25)29(7-8-38-32)46-31-26(36)14-24(15-27(31)37)40-33(43)39-17-34(2)18-45-19-34/h7-8,11-16H,6,9-10,17-20H2,1-5H3,(H2,39,40,43)
• InChIKey: BYOZJEADQNUUSD-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	7.98
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-(3-fluoro-5-propanoylphenyl)-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-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea (CID 167547364) is 1-[3,5-difluoro-4-[3-(3-fluoro-5-propanoylphenyl)-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-fluoro-5-propanoylphenyl)-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-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is CCC(=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 1-[3,5-difluoro-4-[3-(3-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea?

The InChIKey is BYOZJEADQNUUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N4O5Si/c1-6-28(42)22-11-21(12-23(35)13-22)25-16-41(20-44-9-10-47(3,4)5)32-30(25)29(7-8-38-32)46-31-26(36)14-24(15-27(31)37)40-33(43)39-17-34(2)18-45-19-34/h7-8,11-16H,6,9-10,17-20H2,1-5H3,(H2,39,40,43).

What are the key properties of 1-[3,5-difluoro-4-[3-(3-fluoro-5-propanoylphenyl)-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-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea has a molecular weight of 668.79 g/mol, XLogP of 7.98, 13 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-(3-fluoro-5-propanoylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-methyloxetan-3-yl)methyl]urea is sourced from PubChem (CID 167547364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).