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

C26H29F5N4O4Si — CID 142494824

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

(3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea (PubChem CID 142494824) has the molecular formula C26H29F5N4O4Si and a molecular weight of 584.62 g/mol. Its IUPAC name is (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea.

Molecular Properties

• Compound Name: (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea
• PubChem CID: 142494824
• Molecular Formula: C26H29F5N4O4Si
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.19
• IUPAC Name: (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea
• SMILES: C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3c(F)cc(NC(=O)/N=C4\CCCOC4)cc3F)ccnc21
• InChI: InChI=1S/C26H29F5N4O4Si/c1-40(2,3)10-9-38-15-35-13-18(26(29,30)31)22-21(6-7-32-24(22)35)39-23-19(27)11-17(12-20(23)28)34-25(36)33-16-5-4-8-37-14-16/h6-7,11-13H,4-5,8-10,14-15H2,1-3H3,(H,34,36)/b33-16+
• InChIKey: ZFPXQXNPBBEVPO-MHDJOFBISA-N
• XLogP: 7.22
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea?

The IUPAC name of (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea (CID 142494824) is (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea.

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

The canonical SMILES for (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea is C[Si](C)(C)CCOCn1cc(C(F)(F)F)c2c(Oc3c(F)cc(NC(=O)/N=C4\CCCOC4)cc3F)ccnc21.

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

The InChIKey is ZFPXQXNPBBEVPO-MHDJOFBISA-N. The full InChI is InChI=1S/C26H29F5N4O4Si/c1-40(2,3)10-9-38-15-35-13-18(26(29,30)31)22-21(6-7-32-24(22)35)39-23-19(27)11-17(12-20(23)28)34-25(36)33-16-5-4-8-37-14-16/h6-7,11-13H,4-5,8-10,14-15H2,1-3H3,(H,34,36)/b33-16+.

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

(3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea has a molecular weight of 584.62 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[3,5-difluoro-4-[3-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-3-(oxan-3-ylidene)urea is sourced from PubChem (CID 142494824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).