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

C29H35F5N4O4Si — CID 142494686

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

1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea (PubChem CID 142494686) has the molecular formula C29H35F5N4O4Si and a molecular weight of 626.70 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea
• PubChem CID: 142494686
• Molecular Formula: C29H35F5N4O4Si
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.23
• IUPAC Name: 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea
• SMILES: C=C(NC(=O)Nc1cc(F)c(Oc2ccnc3c2c(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c1)C1CCC(C)(C)O1
• InChI: InChI=1S/C29H35F5N4O4Si/c1-17(22-7-9-28(2,3)42-22)36-27(39)37-18-13-20(30)25(21(31)14-18)41-23-8-10-35-26-24(23)19(29(32,33)34)15-38(26)16-40-11-12-43(4,5)6/h8,10,13-15,22H,1,7,9,11-12,16H2,2-6H3,(H2,36,37,39)
• InChIKey: TUOYUBXGWZHEBV-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	8.03
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-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea?

The IUPAC name of 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea (CID 142494686) is 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea.

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

The canonical SMILES for 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea is C=C(NC(=O)Nc1cc(F)c(Oc2ccnc3c2c(C(F)(F)F)cn3COCC[Si](C)(C)C)c(F)c1)C1CCC(C)(C)O1.

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

The InChIKey is TUOYUBXGWZHEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F5N4O4Si/c1-17(22-7-9-28(2,3)42-22)36-27(39)37-18-13-20(30)25(21(31)14-18)41-23-8-10-35-26-24(23)19(29(32,33)34)15-38(26)16-40-11-12-43(4,5)6/h8,10,13-15,22H,1,7,9,11-12,16H2,2-6H3,(H2,36,37,39).

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

1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea has a molecular weight of 626.70 g/mol, XLogP of 8.03, 10 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-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[1-(5,5-dimethyloxolan-2-yl)ethenyl]urea is sourced from PubChem (CID 142494686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).