5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol
C66H77F2N25O3 — CID 158460831
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol
SMILESCC1(C)CC(n2nnc3cc(-c4ccc(-c5cnn(C(F)F)c5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CC(C)(C)N1
InChIInChI=1S/C23H26F2N8O.C22H26N8O.C21H25N9O/c1-22(2)9-15(10-23(3,4)30-22)33-20-18(28-31-33)8-17(27-29-20)16-6-5-13(7-19(16)34)14-11-26-32(12-14)21(24)25;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-20(2)11-14(12-21(3,4)26-20)30-19-17(24-28-30)10-16(23-25-19)15-6-5-13(9-18(15)31)29-8-7-22-27-29/h5-8,11-12,15,21,30,34H,9-10H2,1-4H3;5-10,13,15,27,31H,11-12H2,1-4H3;5-10,14,26,31H,11-12H2,1-4H3
InChIKeyHFDMMKBINTVEDX-UHFFFAOYSA-N
MW1306.51 g/mol
LogP10.25
Rot. Bonds10
About 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol
5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol (PubChem CID 158460831) has the molecular formula C66H77F2N25O3 and a molecular weight of 1306.51 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol.
Molecular Properties
| Compound Name | 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol |
|---|---|
| PubChem CID | 158460831 |
| Molecular Formula | C66H77F2N25O3 |
| Molecular Weight | 1306.51 g/mol |
| Exact Mass | 1305.66 |
| IUPAC Name | 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol |
| SMILES | CC1(C)CC(n2nnc3cc(-c4ccc(-c5cnn(C(F)F)c5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CC(C)(C)N1 |
| InChI | InChI=1S/C23H26F2N8O.C22H26N8O.C21H25N9O/c1-22(2)9-15(10-23(3,4)30-22)33-20-18(28-31-33)8-17(27-29-20)16-6-5-13(7-19(16)34)14-11-26-32(12-14)21(24)25;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-20(2)11-14(12-21(3,4)26-20)30-19-17(24-28-30)10-16(23-25-19)15-6-5-13(9-18(15)31)29-8-7-22-27-29/h5-8,11-12,15,21,30,34H,9-10H2,1-4H3;5-10,13,15,27,31H,11-12H2,1-4H3;5-10,14,26,31H,11-12H2,1-4H3 |
| InChIKey | HFDMMKBINTVEDX-UHFFFAOYSA-N |
| XLogP | 10.25 |
| TPSA | 332.60 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1306.51 |
| LogP ≤ 5 | 10.25 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol (CID 158460831) is 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol is CC1(C)CC(n2nnc3cc(-c4ccc(-c5cnn(C(F)F)c5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnc5)cc4O)nnc32)CC(C)(C)N1.CC1(C)CC(n2nnc3cc(-c4ccc(-n5ccnn5)cc4O)nnc32)CC(C)(C)N1.
What is the InChIKey of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
The InChIKey is HFDMMKBINTVEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O.C22H26N8O.C21H25N9O/c1-22(2)9-15(10-23(3,4)30-22)33-20-18(28-31-33)8-17(27-29-20)16-6-5-13(7-19(16)34)14-11-26-32(12-14)21(24)25;1-21(2)11-15(12-22(3,4)27-21)30-20-18(25-28-30)10-17(24-26-20)16-6-5-14(9-19(16)31)29-8-7-23-13-29;1-20(2)11-14(12-21(3,4)26-20)30-19-17(24-28-30)10-16(23-25-19)15-6-5-13(9-18(15)31)29-8-7-22-27-29/h5-8,11-12,15,21,30,34H,9-10H2,1-4H3;5-10,13,15,27,31H,11-12H2,1-4H3;5-10,14,26,31H,11-12H2,1-4H3.
What are the key properties of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol?
5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol has a molecular weight of 1306.51 g/mol, XLogP of 10.25, 10 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;5-imidazol-1-yl-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 158460831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158460831 — identifiers, structure, computed properties (public domain)
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