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

C34H43F5N2O4SSi — CID 163836720

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

1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione (PubChem CID 163836720) has the molecular formula C34H43F5N2O4SSi and a molecular weight of 698.87 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione.

Molecular Properties

• Compound Name: 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione
• PubChem CID: 163836720
• Molecular Formula: C34H43F5N2O4SSi
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.26
• IUPAC Name: 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione
• SMILES: C[Si](C)(C)CCOCn1cc(C2(C(F)(F)F)CCC2)c2c(Oc3c(F)cc(CC(=S)CCC4(CO)CCOCC4)cc3F)ccnc21
• InChI: InChI=1S/C34H43F5N2O4SSi/c1-47(2,3)16-15-44-22-41-20-25(33(7-4-8-33)34(37,38)39)29-28(6-12-40-31(29)41)45-30-26(35)18-23(19-27(30)36)17-24(46)5-9-32(21-42)10-13-43-14-11-32/h6,12,18-20,42H,4-5,7-11,13-17,21-22H2,1-3H3
• InChIKey: OIJSHHLPLQOTAU-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 65.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	8.88
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)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione?

The IUPAC name of 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione (CID 163836720) is 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione.

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

The canonical SMILES for 1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione is C[Si](C)(C)CCOCn1cc(C2(C(F)(F)F)CCC2)c2c(Oc3c(F)cc(CC(=S)CCC4(CO)CCOCC4)cc3F)ccnc21.

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

The InChIKey is OIJSHHLPLQOTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F5N2O4SSi/c1-47(2,3)16-15-44-22-41-20-25(33(7-4-8-33)34(37,38)39)29-28(6-12-40-31(29)41)45-30-26(35)18-23(19-27(30)36)17-24(46)5-9-32(21-42)10-13-43-14-11-32/h6,12,18-20,42H,4-5,7-11,13-17,21-22H2,1-3H3.

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

1-[3,5-difluoro-4-[3-[1-(trifluoromethyl)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione has a molecular weight of 698.87 g/mol, XLogP of 8.88, 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)cyclobutyl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-4-[4-(hydroxymethyl)oxan-4-yl]butane-2-thione is sourced from PubChem (CID 163836720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).