benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C32H36FN7O3Si — CID 162760661

About benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 162760661) has the molecular formula C32H36FN7O3Si and a molecular weight of 613.77 g/mol. Its IUPAC name is benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 162760661
• Molecular Formula: C32H36FN7O3Si
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.26
• IUPAC Name: benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: Cc1cc(-c2c(-c3ccc(F)cn3)nn3c2CN(C(=O)OCc2ccccc2)CC3)c2cnn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C32H36FN7O3Si/c1-22-16-25(26-18-35-40(31(26)36-22)21-42-14-15-44(2,3)4)29-28-19-38(32(41)43-20-23-8-6-5-7-9-23)12-13-39(28)37-30(29)27-11-10-24(33)17-34-27/h5-11,16-18H,12-15,19-21H2,1-4H3
• InChIKey: ZJLAPNBTWLJXTK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 100.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
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 benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 162760661) is benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is Cc1cc(-c2c(-c3ccc(F)cn3)nn3c2CN(C(=O)OCc2ccccc2)CC3)c2cnn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is ZJLAPNBTWLJXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN7O3Si/c1-22-16-25(26-18-35-40(31(26)36-22)21-42-14-15-44(2,3)4)29-28-19-38(32(41)43-20-23-8-6-5-7-9-23)12-13-39(28)37-30(29)27-11-10-24(33)17-34-27/h5-11,16-18H,12-15,19-21H2,1-4H3.

What are the key properties of benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 613.77 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(5-fluoro-2-pyridinyl)-3-[6-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyridin-4-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 162760661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).