2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

C97H107BF3N17O13Si2 — CID 157194667

About 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 157194667) has the molecular formula C97H107BF3N17O13Si2 and a molecular weight of 1843.01 g/mol. Its IUPAC name is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 157194667
• Molecular Formula: C97H107BF3N17O13Si2
• Molecular Weight: 1843.01 g/mol
• Exact Mass: 1841.78
• IUPAC Name: 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N4CCC(N(C)C)C4)c3)cc12.COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cc(F)c(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12
• InChI: InChI=1S/C26H27FN6O2.C26H29FN4O4Si.C25H36BN3O4Si.C20H15FN4O3/c1-32(2)17-8-9-33(14-17)26(34)19-10-15(12-21(27)23(19)28)16-11-20-24(30-31-25(20)29-13-16)18-6-4-5-7-22(18)35-3;1-34-22-8-6-5-7-18(22)24-20-12-17(16-11-19(26(32)33)23(28)21(27)13-16)14-29-25(20)31(30-24)15-35-9-10-36(2,3)4;1-24(2)25(3,4)33-26(32-24)18-15-20-22(19-11-9-10-12-21(19)30-5)28-29(23(20)27-16-18)17-31-13-14-34(6,7)8;1-28-16-5-3-2-4-12(16)18-14-7-11(9-23-19(14)25-24-18)10-6-13(20(26)27)17(22)15(21)8-10/h4-7,10-13,17H,8-9,14,28H2,1-3H3,(H,29,30,31);5-8,11-14H,9-10,15,28H2,1-4H3,(H,32,33);9-12,15-16H,13-14,17H2,1-8H3;2-9H,22H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: AQCJPHKZVWVXKZ-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 394.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1843.01
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane (CID 157194667) is 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N4CCC(N(C)C)C4)c3)cc12.COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cc(F)c(N)c(C(=O)O)c3)cc12.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(B3OC(C)(C)C(C)(C)O3)cc12.

What is the InChIKey of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is AQCJPHKZVWVXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2.C26H29FN4O4Si.C25H36BN3O4Si.C20H15FN4O3/c1-32(2)17-8-9-33(14-17)26(34)19-10-15(12-21(27)23(19)28)16-11-20-24(30-31-25(20)29-13-16)18-6-4-5-7-22(18)35-3;1-34-22-8-6-5-7-18(22)24-20-12-17(16-11-19(26(32)33)23(28)21(27)13-16)14-29-25(20)31(30-24)15-35-9-10-36(2,3)4;1-24(2)25(3,4)33-26(32-24)18-15-20-22(19-11-9-10-12-21(19)30-5)28-29(23(20)27-16-18)17-31-13-14-34(6,7)8;1-28-16-5-3-2-4-12(16)18-14-7-11(9-23-19(14)25-24-18)10-6-13(20(26)27)17(22)15(21)8-10/h4-7,10-13,17H,8-9,14,28H2,1-3H3,(H,29,30,31);5-8,11-14H,9-10,15,28H2,1-4H3,(H,32,33);9-12,15-16H,13-14,17H2,1-8H3;2-9H,22H2,1H3,(H,26,27)(H,23,24,25).

What are the key properties of 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane?

2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 1843.01 g/mol, XLogP of 17.74, 26 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzoic acid;[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone;2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;2-[[3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 157194667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).