[3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol

C56H73BrF4N14O4Si2 — CID 158143187

About [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol

[3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol (PubChem CID 158143187) has the molecular formula C56H73BrF4N14O4Si2 and a molecular weight of 1218.36 g/mol. Its IUPAC name is [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol.

Molecular Properties

• Compound Name: [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol
• PubChem CID: 158143187
• Molecular Formula: C56H73BrF4N14O4Si2
• Molecular Weight: 1218.36 g/mol
• Exact Mass: 1216.46
• IUPAC Name: [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol
• SMILES: C[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2c(nc1CO)c(-c1ccc3nn(C)c(Br)c3c1F)nn2COCC[Si](C)(C)C.C[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2c(nc1CO)c(-c1ccc3nn(C)cc3c1F)nn2COCC[Si](C)(C)C
• InChI: InChI=1S/C28H36BrF2N7O2Si.C28H37F2N7O2Si/c1-15-12-16-6-9-20(22(15)30)38(16)27-19(13-39)32-25-24(17-7-8-18-21(23(17)31)26(29)36(2)34-18)35-37(28(25)33-27)14-40-10-11-41(3,4)5;1-16-12-17-6-9-22(23(16)29)37(17)27-21(14-38)31-26-25(18-7-8-20-19(24(18)30)13-35(2)33-20)34-36(28(26)32-27)15-39-10-11-40(3,4)5/h7-8,15-16,20,22,39H,6,9-14H2,1-5H3;7-8,13,16-17,22-23,38H,6,9-12,14-15H2,1-5H3/t15-,16-,20+,22-;16-,17-,22+,23-/m00/s1
• InChIKey: FUESOTWWKHSMKO-UPZNQQQESA-N
• XLogP: 10.84
• TPSA: 188.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.36
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol?

The IUPAC name of [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol (CID 158143187) is [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol.

What is the SMILES notation for [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol?

The canonical SMILES for [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol is C[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2c(nc1CO)c(-c1ccc3nn(C)c(Br)c3c1F)nn2COCC[Si](C)(C)C.C[C@H]1C[C@@H]2CC[C@H]([C@H]1F)N2c1nc2c(nc1CO)c(-c1ccc3nn(C)cc3c1F)nn2COCC[Si](C)(C)C.

What is the InChIKey of [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol?

The InChIKey is FUESOTWWKHSMKO-UPZNQQQESA-N. The full InChI is InChI=1S/C28H36BrF2N7O2Si.C28H37F2N7O2Si/c1-15-12-16-6-9-20(22(15)30)38(16)27-19(13-39)32-25-24(17-7-8-18-21(23(17)31)26(29)36(2)34-18)35-37(28(25)33-27)14-40-10-11-41(3,4)5;1-16-12-17-6-9-22(23(16)29)37(17)27-21(14-38)31-26-25(18-7-8-20-19(24(18)30)13-35(2)33-20)34-36(28(26)32-27)15-39-10-11-40(3,4)5/h7-8,15-16,20,22,39H,6,9-14H2,1-5H3;7-8,13,16-17,22-23,38H,6,9-12,14-15H2,1-5H3/t15-,16-,20+,22-;16-,17-,22+,23-/m00/s1.

What are the key properties of [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol?

[3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol has a molecular weight of 1218.36 g/mol, XLogP of 10.84, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-bromo-4-fluoro-2-methylindazol-5-yl)-6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol;[6-[(1R,2S,3S,5S)-2-fluoro-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-fluoro-2-methylindazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-5-yl]methanol is sourced from PubChem (CID 158143187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).