1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione

C31H37F5N2O4SSi — CID 163985954

About 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione

1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione (PubChem CID 163985954) has the molecular formula C31H37F5N2O4SSi and a molecular weight of 656.79 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione
• PubChem CID: 163985954
• Molecular Formula: C31H37F5N2O4SSi
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.22
• IUPAC Name: 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione
• SMILES: C[Si](C)(C)CCOCn1cc(C2(C(F)(F)F)CC2)c2c(Oc3c(F)cc(CC(=S)CCC4(CO)COC4)cc3F)ccnc21
• InChI: InChI=1S/C31H37F5N2O4SSi/c1-44(2,3)11-10-40-19-38-15-22(30(7-8-30)31(34,35)36)26-25(5-9-37-28(26)38)42-27-23(32)13-20(14-24(27)33)12-21(43)4-6-29(16-39)17-41-18-29/h5,9,13-15,39H,4,6-8,10-12,16-19H2,1-3H3
• InChIKey: TWIXNHOPXCSQSC-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione?

The IUPAC name of 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione (CID 163985954) is 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione.

What is the SMILES notation for 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione?

The canonical SMILES for 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione is C[Si](C)(C)CCOCn1cc(C2(C(F)(F)F)CC2)c2c(Oc3c(F)cc(CC(=S)CCC4(CO)COC4)cc3F)ccnc21.

What is the InChIKey of 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione?

The InChIKey is TWIXNHOPXCSQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F5N2O4SSi/c1-44(2,3)11-10-40-19-38-15-22(30(7-8-30)31(34,35)36)26-25(5-9-37-28(26)38)42-27-23(32)13-20(14-24(27)33)12-21(43)4-6-29(16-39)17-41-18-29/h5,9,13-15,39H,4,6-8,10-12,16-19H2,1-3H3.

What are the key properties of 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione?

1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione has a molecular weight of 656.79 g/mol, XLogP of 7.71, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclopropyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[3-(hydroxymethyl)oxetan-3-yl]butane-2-thione is sourced from PubChem (CID 163985954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).