About [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (PubChem CID 154679468) has the molecular formula C27H27F2N5O5
and a molecular weight of 539.54 g/mol. Its IUPAC name is [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone |
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| PubChem CID | 154679468 |
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| Molecular Formula | C27H27F2N5O5 |
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| Molecular Weight | 539.54 g/mol |
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| Exact Mass | 539.20 |
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| IUPAC Name | [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone |
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| SMILES | COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C6COC6)CC5)c(F)c4)no3)c2cc1F |
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| InChI | InChI=1S/C27H27F2N5O5/c1-36-8-9-38-24-13-23-19(11-21(24)29)26(31-30-23)25-12-22(32-39-25)16-2-3-18(20(28)10-16)27(35)34-6-4-33(5-7-34)17-14-37-15-17/h2-3,10-13,17H,4-9,14-15H2,1H3,(H,30,31) |
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| InChIKey | DAMNDBGLMVIHHU-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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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 | 539.54 |
| LogP ≤ 5 | 3.34 |
| 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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Analyze [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (CID 154679468) is [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C6COC6)CC5)c(F)c4)no3)c2cc1F.
What is the InChIKey of [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The InChIKey is DAMNDBGLMVIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O5/c1-36-8-9-38-24-13-23-19(11-21(24)29)26(31-30-23)25-12-22(32-39-25)16-2-3-18(20(28)10-16)27(35)34-6-4-33(5-7-34)17-14-37-15-17/h2-3,10-13,17H,4-9,14-15H2,1H3,(H,30,31).
What are the key properties of [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone has a molecular weight of 539.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 154679468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).