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

C25H28F6N4O4Si — CID 142494845

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

1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea (PubChem CID 142494845) has the molecular formula C25H28F6N4O4Si and a molecular weight of 590.60 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-[(3-fluorooxetan-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
• PubChem CID: 142494845
• Molecular Formula: C25H28F6N4O4Si
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.18
• IUPAC Name: 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea
• SMILES: C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3c(F)cc(NC(=O)NCC4(F)COC4)cc3F)ccnc21
• InChI: InChI=1S/C25H28F6N4O4Si/c1-40(2,3)7-6-37-14-35-10-16(25(29,30)31)20-19(4-5-32-22(20)35)39-21-17(26)8-15(9-18(21)27)34-23(36)33-11-24(28)12-38-13-24/h4-5,8-10H,6-7,11-14H2,1-3H3,(H2,33,34,36)
• InChIKey: YARFOPYRWPKBJW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	6.30
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-[(3-fluorooxetan-3-yl)methyl]urea?

The IUPAC name of 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea (CID 142494845) is 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]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-[(3-fluorooxetan-3-yl)methyl]urea?

The canonical SMILES for 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3c(F)cc(NC(=O)NCC4(F)COC4)cc3F)ccnc21.

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

The InChIKey is YARFOPYRWPKBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N4O4Si/c1-40(2,3)7-6-37-14-35-10-16(25(29,30)31)20-19(4-5-32-22(20)35)39-21-17(26)8-15(9-18(21)27)34-23(36)33-11-24(28)12-38-13-24/h4-5,8-10H,6-7,11-14H2,1-3H3,(H2,33,34,36).

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-[(3-fluorooxetan-3-yl)methyl]urea?

1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-[(3-fluorooxetan-3-yl)methyl]urea has a molecular weight of 590.60 g/mol, XLogP of 6.30, 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-[(3-fluorooxetan-3-yl)methyl]urea is sourced from PubChem (CID 142494845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).