3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
C110H126F7N21O12 — CID 165005144
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O.Cn1cc(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O
InChIInChI=1S/C38H44F3N7O4.C36H40F3N7O4.C36H42FN7O4/c1-46-23-31(30-21-42-45-35(30)37(46)51)26-4-5-27(33(20-26)52-38(39,40)41)22-47-16-12-24(13-17-47)2-3-25-14-18-48(19-15-25)29-8-6-28(7-9-29)43-32-10-11-34(49)44-36(32)50;1-44-21-29(28-19-40-43-33(28)35(44)49)24-2-3-25(31(18-24)50-36(37,38)39)20-45-14-10-22(11-15-45)23-12-16-46(17-13-23)27-6-4-26(5-7-27)41-30-8-9-32(47)42-34(30)48;1-42-20-28(27-19-38-41-34(27)36(42)47)24-17-30(37)29(32(18-24)48-2)21-43-13-9-22(10-14-43)23-11-15-44(16-12-23)26-5-3-25(4-6-26)39-31-7-8-33(45)40-35(31)46/h4-9,20-21,23-25,32,43H,2-3,10-19,22H2,1H3,(H,42,45)(H,44,49,50);2-7,18-19,21-23,30,41H,8-17,20H2,1H3,(H,40,43)(H,42,47,48);3-6,17-20,22-23,31,39H,7-16,21H2,1-2H3,(H,38,41)(H,40,45,46)
InChIKeyIVPAOAZDKSCUBJ-UHFFFAOYSA-N
MW2067.34 g/mol
LogP15.55
Rot. Bonds26
About 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 165005144) has the molecular formula C110H126F7N21O12 and a molecular weight of 2067.34 g/mol. Its IUPAC name is 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione |
|---|---|
| PubChem CID | 165005144 |
| Molecular Formula | C110H126F7N21O12 |
| Molecular Weight | 2067.34 g/mol |
| Exact Mass | 2065.98 |
| IUPAC Name | 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione |
| SMILES | COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O.Cn1cc(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O |
| InChI | InChI=1S/C38H44F3N7O4.C36H40F3N7O4.C36H42FN7O4/c1-46-23-31(30-21-42-45-35(30)37(46)51)26-4-5-27(33(20-26)52-38(39,40)41)22-47-16-12-24(13-17-47)2-3-25-14-18-48(19-15-25)29-8-6-28(7-9-29)43-32-10-11-34(49)44-36(32)50;1-44-21-29(28-19-40-43-33(28)35(44)49)24-2-3-25(31(18-24)50-36(37,38)39)20-45-14-10-22(11-15-45)23-12-16-46(17-13-23)27-6-4-26(5-7-27)41-30-8-9-32(47)42-34(30)48;1-42-20-28(27-19-38-41-34(27)36(42)47)24-17-30(37)29(32(18-24)48-2)21-43-13-9-22(10-14-43)23-11-15-44(16-12-23)26-5-3-25(4-6-26)39-31-7-8-33(45)40-35(31)46/h4-9,20-21,23-25,32,43H,2-3,10-19,22H2,1H3,(H,42,45)(H,44,49,50);2-7,18-19,21-23,30,41H,8-17,20H2,1H3,(H,40,43)(H,42,47,48);3-6,17-20,22-23,31,39H,7-16,21H2,1-2H3,(H,38,41)(H,40,45,46) |
| InChIKey | IVPAOAZDKSCUBJ-UHFFFAOYSA-N |
| XLogP | 15.55 |
| TPSA | 373.77 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2067.34 |
| LogP ≤ 5 | 15.55 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione (CID 165005144) is 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.Cn1cc(-c2ccc(CN3CCC(C4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O.Cn1cc(-c2ccc(CN3CCC(CCC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)CC3)c(OC(F)(F)F)c2)c2cn[nH]c2c1=O.
What is the InChIKey of 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is IVPAOAZDKSCUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3N7O4.C36H40F3N7O4.C36H42FN7O4/c1-46-23-31(30-21-42-45-35(30)37(46)51)26-4-5-27(33(20-26)52-38(39,40)41)22-47-16-12-24(13-17-47)2-3-25-14-18-48(19-15-25)29-8-6-28(7-9-29)43-32-10-11-34(49)44-36(32)50;1-44-21-29(28-19-40-43-33(28)35(44)49)24-2-3-25(31(18-24)50-36(37,38)39)20-45-14-10-22(11-15-45)23-12-16-46(17-13-23)27-6-4-26(5-7-27)41-30-8-9-32(47)42-34(30)48;1-42-20-28(27-19-38-41-34(27)36(42)47)24-17-30(37)29(32(18-24)48-2)21-43-13-9-22(10-14-43)23-11-15-44(16-12-23)26-5-3-25(4-6-26)39-31-7-8-33(45)40-35(31)46/h4-9,20-21,23-25,32,43H,2-3,10-19,22H2,1H3,(H,42,45)(H,44,49,50);2-7,18-19,21-23,30,41H,8-17,20H2,1H3,(H,40,43)(H,42,47,48);3-6,17-20,22-23,31,39H,7-16,21H2,1-2H3,(H,38,41)(H,40,45,46).
What are the key properties of 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 2067.34 g/mol, XLogP of 15.55, 26 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[2-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione;3-[4-[4-[1-[[4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 165005144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 165005144 — identifiers, structure, computed properties (public domain)
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