About 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole
5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 56968980) has the molecular formula C29H30FN7O2
and a molecular weight of 527.60 g/mol. Its IUPAC name is 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole.
Molecular Properties
| Compound Name | 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole |
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| PubChem CID | 56968980 |
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| Molecular Formula | C29H30FN7O2 |
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| Molecular Weight | 527.60 g/mol |
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| Exact Mass | 527.24 |
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| IUPAC Name | 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole |
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| SMILES | COCCOc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1 |
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| InChI | InChI=1S/C29H30FN7O2/c1-38-14-15-39-28-6-2-5-25(30)24(28)18-36-13-3-4-21(17-36)27-19-37(35-33-27)22-7-8-26-23(16-22)29(34-32-26)20-9-11-31-12-10-20/h2,5-12,16,19,21H,3-4,13-15,17-18H2,1H3,(H,32,34)/t21-/m1/s1 |
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| InChIKey | ACPUESVRAIPTRX-OAQYLSRUSA-N |
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| XLogP | 4.75 |
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| TPSA | 93.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.60 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
The IUPAC name of 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole (CID 56968980) is 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole is COCCOc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1.
What is the InChIKey of 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is ACPUESVRAIPTRX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-38-14-15-39-28-6-2-5-25(30)24(28)18-36-13-3-4-21(17-36)27-19-37(35-33-27)22-7-8-26-23(16-22)29(34-32-26)20-9-11-31-12-10-20/h2,5-12,16,19,21H,3-4,13-15,17-18H2,1H3,(H,32,34)/t21-/m1/s1.
What are the key properties of 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 527.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R)-1-[[2-fluoro-6-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 56968980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).