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

C24H24F5N5O3SSi — CID 142494706

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

1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea (PubChem CID 142494706) has the molecular formula C24H24F5N5O3SSi and a molecular weight of 585.63 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-(1,2-thiazol-4-yl)urea.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea
• PubChem CID: 142494706
• Molecular Formula: C24H24F5N5O3SSi
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.13
• IUPAC Name: 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea
• SMILES: C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3c(F)cc(NC(=O)Nc4cnsc4)cc3F)ccnc21
• InChI: InChI=1S/C24H24F5N5O3SSi/c1-39(2,3)7-6-36-13-34-11-16(24(27,28)29)20-19(4-5-30-22(20)34)37-21-17(25)8-14(9-18(21)26)32-23(35)33-15-10-31-38-12-15/h4-5,8-12H,6-7,13H2,1-3H3,(H2,32,33,35)
• InChIKey: WQSBNMLQKXPOSG-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	7.54
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-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea?

The IUPAC name of 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea (CID 142494706) is 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)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-(1,2-thiazol-4-yl)urea?

The canonical SMILES for 1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3c(F)cc(NC(=O)Nc4cnsc4)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-(1,2-thiazol-4-yl)urea?

The InChIKey is WQSBNMLQKXPOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N5O3SSi/c1-39(2,3)7-6-36-13-34-11-16(24(27,28)29)20-19(4-5-30-22(20)34)37-21-17(25)8-14(9-18(21)26)32-23(35)33-15-10-31-38-12-15/h4-5,8-12H,6-7,13H2,1-3H3,(H2,32,33,35).

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-(1,2-thiazol-4-yl)urea?

1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea has a molecular weight of 585.63 g/mol, XLogP of 7.54, 9 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-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(1,2-thiazol-4-yl)urea is sourced from PubChem (CID 142494706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).