[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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

C53H64Cl4F2N16O5Si — CID 158826715

About [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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

[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 158826715) has the molecular formula C53H64Cl4F2N16O5Si and a molecular weight of 1213.10 g/mol. Its IUPAC name is [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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: [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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: 158826715
• Molecular Formula: C53H64Cl4F2N16O5Si
• Molecular Weight: 1213.10 g/mol
• Exact Mass: 1210.37
• IUPAC Name: [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1Cl.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(Cl)c2c1Cl
• InChI: InChI=1S/C32H43Cl2FN8O4Si.C21H21Cl2FN8O/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)33)28(34)41(4)39-19)40-42(30(27)38-29)16-46-12-13-48(5,6)7;1-31-19(23)14-11(30-31)4-3-9(15(14)22)17-18-20(29-28-17)27-21(12(7-33)26-18)32-8-2-5-13(32)16(24)10(25)6-8/h9-10,17,20,22,25,44H,8,11-16H2,1-7H3,(H,37,45);3-4,8,10,13,16,33H,2,5-7,25H2,1H3,(H,27,28,29)/t17-,20+,22+,25+;8-,10+,13+,16+/m11/s1
• InChIKey: IWNVXXOQYGAIMZ-CNQLEIRCSA-N
• XLogP: 9.58
• TPSA: 254.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.10
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 158826715) is [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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(-c3[nH]nc4nc(N5[C@@H]6CC[C@H]5[C@@H](F)[C@@H](N)C6)c(CO)nc34)c(Cl)c2c1Cl.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(Cl)c2c1Cl.

What is the InChIKey of [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 IWNVXXOQYGAIMZ-CNQLEIRCSA-N. The full InChI is InChI=1S/C32H43Cl2FN8O4Si.C21H21Cl2FN8O/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)33)28(34)41(4)39-19)40-42(30(27)38-29)16-46-12-13-48(5,6)7;1-31-19(23)14-11(30-31)4-3-9(15(14)22)17-18-20(29-28-17)27-21(12(7-33)26-18)32-8-2-5-13(32)16(24)10(25)6-8/h9-10,17,20,22,25,44H,8,11-16H2,1-7H3,(H,37,45);3-4,8,10,13,16,33H,2,5-7,25H2,1H3,(H,27,28,29)/t17-,20+,22+,25+;8-,10+,13+,16+/m11/s1.

What are the key properties of [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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?

[6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 1213.10 g/mol, XLogP of 9.58, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]methanol;tert-butyl N-[(1S,2S,3S,5R)-8-[3-(3,4-dichloro-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 158826715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).