About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone (PubChem CID 154679610) has the molecular formula C28H30FN5O5
and a molecular weight of 535.58 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone |
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| PubChem CID | 154679610 |
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| Molecular Formula | C28H30FN5O5 |
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| Molecular Weight | 535.58 g/mol |
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| Exact Mass | 535.22 |
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| IUPAC Name | [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone |
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| SMILES | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C6CCOC6)CC5)cc4)no3)c2cc1F |
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| InChI | InChI=1S/C28H30FN5O5/c1-36-12-13-38-25-16-24-21(14-22(25)29)27(31-30-24)26-15-23(32-39-26)18-2-4-19(5-3-18)28(35)34-9-7-33(8-10-34)20-6-11-37-17-20/h2-5,14-16,20H,6-13,17H2,1H3,(H,30,31) |
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| InChIKey | GCQMKMICINXFBB-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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| TPSA | 105.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 535.58 |
| LogP ≤ 5 | 3.60 |
| 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 [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone (CID 154679610) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C6CCOC6)CC5)cc4)no3)c2cc1F.
What is the InChIKey of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone?
The InChIKey is GCQMKMICINXFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-36-12-13-38-25-16-24-21(14-22(25)29)27(31-30-24)26-15-23(32-39-26)18-2-4-19(5-3-18)28(35)34-9-7-33(8-10-34)20-6-11-37-17-20/h2-5,14-16,20H,6-13,17H2,1H3,(H,30,31).
What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone?
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 535.58 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 154679610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).