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

C23H30F2N4O4Si — CID 162141681

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

1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea (PubChem CID 162141681) has the molecular formula C23H30F2N4O4Si and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea
• PubChem CID: 162141681
• Molecular Formula: C23H30F2N4O4Si
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.20
• IUPAC Name: 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea
• SMILES: COCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C23H30F2N4O4Si/c1-31-10-8-27-23(30)28-16-13-18(24)21(19(25)14-16)33-20-5-7-26-22-17(20)6-9-29(22)15-32-11-12-34(2,3)4/h5-7,9,13-14H,8,10-12,15H2,1-4H3,(H2,27,28,30)
• InChIKey: ZJZUVQGEMBLBLP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea?

The IUPAC name of 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea (CID 162141681) is 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea.

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

The canonical SMILES for 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1cc(F)c(Oc2ccnc3c2ccn3COCC[Si](C)(C)C)c(F)c1.

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

The InChIKey is ZJZUVQGEMBLBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4Si/c1-31-10-8-27-23(30)28-16-13-18(24)21(19(25)14-16)33-20-5-7-26-22-17(20)6-9-29(22)15-32-11-12-34(2,3)4/h5-7,9,13-14H,8,10-12,15H2,1-4H3,(H2,27,28,30).

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

1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea has a molecular weight of 492.60 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 162141681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).