tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate

C33H45FN6O3Si — CID 140850958

About tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate

tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate (PubChem CID 140850958) has the molecular formula C33H45FN6O3Si and a molecular weight of 620.85 g/mol. Its IUPAC name is tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate
• PubChem CID: 140850958
• Molecular Formula: C33H45FN6O3Si
• Molecular Weight: 620.85 g/mol
• Exact Mass: 620.33
• IUPAC Name: tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate
• SMILES: Cc1cc(C2CCCCN2C(=O)OC(C)(C)C)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(COCC[Si](C)(C)C)c2cn1
• InChI: InChI=1S/C33H45FN6O3Si/c1-22-15-23(28-11-9-10-12-39(28)32(41)43-33(2,3)4)16-26(34)30(22)27-17-25-29(19-35-27)40(21-42-13-14-44(6,7)8)37-31(25)24-18-36-38(5)20-24/h15-20,28H,9-14,21H2,1-8H3
• InChIKey: DAJDFIUIGREFSU-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 87.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.85
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate (CID 140850958) is tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate is Cc1cc(C2CCCCN2C(=O)OC(C)(C)C)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(COCC[Si](C)(C)C)c2cn1.

What is the InChIKey of tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate?

The InChIKey is DAJDFIUIGREFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN6O3Si/c1-22-15-23(28-11-9-10-12-39(28)32(41)43-33(2,3)4)16-26(34)30(22)27-17-25-29(19-35-27)40(21-42-13-14-44(6,7)8)37-31(25)24-18-36-38(5)20-24/h15-20,28H,9-14,21H2,1-8H3.

What are the key properties of tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate?

tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 620.85 g/mol, XLogP of 7.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-5-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 140850958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).