N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide

C27H30F5N5O5SSi — CID 171465839

About N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide

N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide (PubChem CID 171465839) has the molecular formula C27H30F5N5O5SSi and a molecular weight of 659.71 g/mol. Its IUPAC name is N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
• PubChem CID: 171465839
• Molecular Formula: C27H30F5N5O5SSi
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.17
• IUPAC Name: N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide
• SMILES: COc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(COc2cnc3c(c2)c(C(C)(F)F)nn3COCC[Si](C)(C)C)c1F
• InChI: InChI=1S/C27H30F5N5O5SSi/c1-27(31,32)24-18-11-17(13-33-25(18)37(35-24)15-41-8-9-44(3,4)5)42-14-19-20(29)6-7-21(23(19)30)36-43(38,39)22-10-16(28)12-34-26(22)40-2/h6-7,10-13,36H,8-9,14-15H2,1-5H3
• InChIKey: NVIOOQJJBGFFCO-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?

The IUPAC name of N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide (CID 171465839) is N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide.

What is the SMILES notation for N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?

The canonical SMILES for N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide is COc1ncc(F)cc1S(=O)(=O)Nc1ccc(F)c(COc2cnc3c(c2)c(C(C)(F)F)nn3COCC[Si](C)(C)C)c1F.

What is the InChIKey of N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?

The InChIKey is NVIOOQJJBGFFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N5O5SSi/c1-27(31,32)24-18-11-17(13-33-25(18)37(35-24)15-41-8-9-44(3,4)5)42-14-19-20(29)6-7-21(23(19)30)36-43(38,39)22-10-16(28)12-34-26(22)40-2/h6-7,10-13,36H,8-9,14-15H2,1-5H3.

What are the key properties of N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide?

N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide has a molecular weight of 659.71 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(1,1-difluoroethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]oxymethyl]-2,4-difluorophenyl]-5-fluoro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 171465839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).