ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate

C25H32F2N4O3Si — CID 151106349

About ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 151106349) has the molecular formula C25H32F2N4O3Si and a molecular weight of 502.64 g/mol. Its IUPAC name is ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
• PubChem CID: 151106349
• Molecular Formula: C25H32F2N4O3Si
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1cnc2c(c1)c(N1CCC[C@@H]1c1cc(F)ccc1F)nn2COCC[Si](C)(C)C
• InChI: InChI=1S/C25H32F2N4O3Si/c1-5-34-25(32)17-13-20-23(28-15-17)31(16-33-11-12-35(2,3)4)29-24(20)30-10-6-7-22(30)19-14-18(26)8-9-21(19)27/h8-9,13-15,22H,5-7,10-12,16H2,1-4H3/t22-/m1/s1
• InChIKey: MPEMHHUNORFVDZ-JOCHJYFZSA-N
• XLogP: 5.54
• TPSA: 69.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
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 ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate (CID 151106349) is ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c1)c(N1CCC[C@@H]1c1cc(F)ccc1F)nn2COCC[Si](C)(C)C.

What is the InChIKey of ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?

The InChIKey is MPEMHHUNORFVDZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H32F2N4O3Si/c1-5-34-25(32)17-13-20-23(28-15-17)31(16-33-11-12-35(2,3)4)29-24(20)30-10-6-7-22(30)19-14-18(26)8-9-21(19)27/h8-9,13-15,22H,5-7,10-12,16H2,1-4H3/t22-/m1/s1.

What are the key properties of ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate?

ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 502.64 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 151106349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).