tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C32H43ClF2N8O4Si — CID 156673987

About tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 156673987) has the molecular formula C32H43ClF2N8O4Si and a molecular weight of 705.28 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 156673987
• Molecular Formula: C32H43ClF2N8O4Si
• Molecular Weight: 705.28 g/mol
• Exact Mass: 704.28
• IUPAC Name: tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: Cn1nc2ccc(-c3nn(COCC[Si](C)(C)C)c4nc(N5[C@@H]6CC[C@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(F)c2c1Cl
• InChI: InChI=1S/C32H43ClF2N8O4Si/c1-32(2,3)47-31(45)37-20-14-17-8-11-22(25(20)35)43(17)29-21(15-44)36-27-26(18-9-10-19-23(24(18)34)28(33)41(4)39-19)40-42(30(27)38-29)16-46-12-13-48(5,6)7/h9-10,17,20,22,25,44H,8,11-16H2,1-7H3,(H,37,45)/t17-,20+,22+,25+/m1/s1
• InChIKey: UGZJJYGYJBUGNZ-QQHDPYADSA-N
• XLogP: 5.95
• TPSA: 132.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.28
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 156673987) is tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is Cn1nc2ccc(-c3nn(COCC[Si](C)(C)C)c4nc(N5[C@@H]6CC[C@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(CO)nc34)c(F)c2c1Cl.

What is the InChIKey of tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is UGZJJYGYJBUGNZ-QQHDPYADSA-N. The full InChI is InChI=1S/C32H43ClF2N8O4Si/c1-32(2,3)47-31(45)37-20-14-17-8-11-22(25(20)35)43(17)29-21(15-44)36-27-26(18-9-10-19-23(24(18)34)28(33)41(4)39-19)40-42(30(27)38-29)16-46-12-13-48(5,6)7/h9-10,17,20,22,25,44H,8,11-16H2,1-7H3,(H,37,45)/t17-,20+,22+,25+/m1/s1.

What are the key properties of tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 705.28 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3-chloro-4-fluoro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 156673987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).