N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide
C125H105F9N22O13 — CID 158434791
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide
SMILESCNC(=O)c1cccc(-c2ccnc3n[nH]c(-c4cccc(C(F)(F)F)c4)c23)c1.COc1cc(-c2[nH]nc3nccc(-c4cccc(C(N)=O)c4)c23)cc(OC)c1OC.COc1cc(-c2[nH]nc3nccc(-c4cccc(N(C)C)c4)c23)cc(OC)c1OC.COc1cccc(-c2ccnc3n[nH]c(-c4cccc(C(F)(F)F)c4)c23)c1.COc1ccccc1-c1[nH]nc2nccc(-c3ccoc3)c12.OCCNC(O)c1cccc(-c2[nH]nc3nccc(-c4cccc(C(F)(F)F)c4)c23)c1
InChIInChI=1S/C23H24N4O3.C22H19F3N4O2.C22H20N4O4.C21H15F3N4O.C20H14F3N3O.C17H13N3O2/c1-27(2)16-8-6-7-14(11-16)17-9-10-24-23-20(17)21(25-26-23)15-12-18(28-3)22(30-5)19(13-15)29-4;23-22(24,25)16-6-2-3-13(12-16)17-7-8-26-20-18(17)19(28-29-20)14-4-1-5-15(11-14)21(31)27-9-10-30;1-28-16-10-14(11-17(29-2)20(16)30-3)19-18-15(7-8-24-22(18)26-25-19)12-5-4-6-13(9-12)21(23)27;1-25-20(29)14-6-2-4-12(10-14)16-8-9-26-19-17(16)18(27-28-19)13-5-3-7-15(11-13)21(22,23)24;1-27-15-7-3-4-12(11-15)16-8-9-24-19-17(16)18(25-26-19)13-5-2-6-14(10-13)20(21,22)23;1-21-14-5-3-2-4-13(14)16-15-12(11-7-9-22-10-11)6-8-18-17(15)20-19-16/h6-13H,1-5H3,(H,24,25,26);1-8,11-12,21,27,30-31H,9-10H2,(H,26,28,29);4-11H,1-3H3,(H2,23,27)(H,24,25,26);2-11H,1H3,(H,25,29)(H,26,27,28);2-11H,1H3,(H,24,25,26);2-10H,1H3,(H,18,19,20)
InChIKeyHCCBVVNTAYZHDR-UHFFFAOYSA-N
MW2294.34 g/mol
LogP25.57
Rot. Bonds27
About N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide
N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide (PubChem CID 158434791) has the molecular formula C125H105F9N22O13 and a molecular weight of 2294.34 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide.
Molecular Properties
| Compound Name | N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide |
|---|---|
| PubChem CID | 158434791 |
| Molecular Formula | C125H105F9N22O13 |
| Molecular Weight | 2294.34 g/mol |
| Exact Mass | 2292.81 |
| IUPAC Name | N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide |
| SMILES | CNC(=O)c1cccc(-c2ccnc3n[nH]c(-c4cccc(C(F)(F)F)c4)c23)c1.COc1cc(-c2[nH]nc3nccc(-c4cccc(C(N)=O)c4)c23)cc(OC)c1OC.COc1cc(-c2[nH]nc3nccc(-c4cccc(N(C)C)c4)c23)cc(OC)c1OC.COc1cccc(-c2ccnc3n[nH]c(-c4cccc(C(F)(F)F)c4)c23)c1.COc1ccccc1-c1[nH]nc2nccc(-c3ccoc3)c12.OCCNC(O)c1cccc(-c2[nH]nc3nccc(-c4cccc(C(F)(F)F)c4)c23)c1 |
| InChI | InChI=1S/C23H24N4O3.C22H19F3N4O2.C22H20N4O4.C21H15F3N4O.C20H14F3N3O.C17H13N3O2/c1-27(2)16-8-6-7-14(11-16)17-9-10-24-23-20(17)21(25-26-23)15-12-18(28-3)22(30-5)19(13-15)29-4;23-22(24,25)16-6-2-3-13(12-16)17-7-8-26-20-18(17)19(28-29-20)14-4-1-5-15(11-14)21(31)27-9-10-30;1-28-16-10-14(11-17(29-2)20(16)30-3)19-18-15(7-8-24-22(18)26-25-19)12-5-4-6-13(9-12)21(23)27;1-25-20(29)14-6-2-4-12(10-14)16-8-9-26-19-17(16)18(27-28-19)13-5-3-7-15(11-13)21(22,23)24;1-27-15-7-3-4-12(11-15)16-8-9-24-19-17(16)18(25-26-19)13-5-2-6-14(10-13)20(21,22)23;1-21-14-5-3-2-4-13(14)16-15-12(11-7-9-22-10-11)6-8-18-17(15)20-19-16/h6-13H,1-5H3,(H,24,25,26);1-8,11-12,21,27,30-31H,9-10H2,(H,26,28,29);4-11H,1-3H3,(H2,23,27)(H,24,25,26);2-11H,1H3,(H,25,29)(H,26,27,28);2-11H,1H3,(H,24,25,26);2-10H,1H3,(H,18,19,20) |
| InChIKey | HCCBVVNTAYZHDR-UHFFFAOYSA-N |
| XLogP | 25.57 |
| TPSA | 464.32 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 169 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2294.34 |
| LogP ≤ 5 | 25.57 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide?
The IUPAC name of N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide (CID 158434791) is N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide is CNC(=O)c1cccc(-c2ccnc3n[nH]c(-c4cccc(C(F)(F)F)c4)c23)c1.COc1cc(-c2[nH]nc3nccc(-c4cccc(C(N)=O)c4)c23)cc(OC)c1OC.COc1cc(-c2[nH]nc3nccc(-c4cccc(N(C)C)c4)c23)cc(OC)c1OC.COc1cccc(-c2ccnc3n[nH]c(-c4cccc(C(F)(F)F)c4)c23)c1.COc1ccccc1-c1[nH]nc2nccc(-c3ccoc3)c12.OCCNC(O)c1cccc(-c2[nH]nc3nccc(-c4cccc(C(F)(F)F)c4)c23)c1.
What is the InChIKey of N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide?
The InChIKey is HCCBVVNTAYZHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3.C22H19F3N4O2.C22H20N4O4.C21H15F3N4O.C20H14F3N3O.C17H13N3O2/c1-27(2)16-8-6-7-14(11-16)17-9-10-24-23-20(17)21(25-26-23)15-12-18(28-3)22(30-5)19(13-15)29-4;23-22(24,25)16-6-2-3-13(12-16)17-7-8-26-20-18(17)19(28-29-20)14-4-1-5-15(11-14)21(31)27-9-10-30;1-28-16-10-14(11-17(29-2)20(16)30-3)19-18-15(7-8-24-22(18)26-25-19)12-5-4-6-13(9-12)21(23)27;1-25-20(29)14-6-2-4-12(10-14)16-8-9-26-19-17(16)18(27-28-19)13-5-3-7-15(11-13)21(22,23)24;1-27-15-7-3-4-12(11-15)16-8-9-24-19-17(16)18(25-26-19)13-5-2-6-14(10-13)20(21,22)23;1-21-14-5-3-2-4-13(14)16-15-12(11-7-9-22-10-11)6-8-18-17(15)20-19-16/h6-13H,1-5H3,(H,24,25,26);1-8,11-12,21,27,30-31H,9-10H2,(H,26,28,29);4-11H,1-3H3,(H2,23,27)(H,24,25,26);2-11H,1H3,(H,25,29)(H,26,27,28);2-11H,1H3,(H,24,25,26);2-10H,1H3,(H,18,19,20).
What are the key properties of N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide?
N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide has a molecular weight of 2294.34 g/mol, XLogP of 25.57, 27 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]aniline;4-(furan-3-yl)-3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridine;2-[[hydroxy-[3-[4-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]methyl]amino]ethanol;4-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine;N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide;3-[3-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 158434791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158434791 — identifiers, structure, computed properties (public domain)
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