About tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate
tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate (PubChem CID 163826833) has the molecular formula C29H27FN4O6
and a molecular weight of 546.56 g/mol. Its IUPAC name is tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate |
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| PubChem CID | 163826833 |
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| Molecular Formula | C29H27FN4O6 |
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| Molecular Weight | 546.56 g/mol |
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| Exact Mass | 546.19 |
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| IUPAC Name | tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate |
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| SMILES | COCCOc1cc2c(cc1F)c(-c1cc(-c3ccc(-n4ccccc4=O)cc3)no1)nn2C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C29H27FN4O6/c1-29(2,3)39-28(36)34-23-17-24(38-14-13-37-4)21(30)15-20(23)27(31-34)25-16-22(32-40-25)18-8-10-19(11-9-18)33-12-6-5-7-26(33)35/h5-12,15-17H,13-14H2,1-4H3 |
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| InChIKey | OAEZKAULBIXLLT-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 110.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.56 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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 tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate (CID 163826833) is tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate is COCCOc1cc2c(cc1F)c(-c1cc(-c3ccc(-n4ccccc4=O)cc3)no1)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate?
The InChIKey is OAEZKAULBIXLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6/c1-29(2,3)39-28(36)34-23-17-24(38-14-13-37-4)21(30)15-20(23)27(31-34)25-16-22(32-40-25)18-8-10-19(11-9-18)33-12-6-5-7-26(33)35/h5-12,15-17H,13-14H2,1-4H3.
What are the key properties of tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate?
tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate has a molecular weight of 546.56 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-6-(2-methoxyethoxy)-3-[3-[4-(2-oxo-1-pyridinyl)phenyl]-1,2-oxazol-5-yl]indazole-1-carboxylate is sourced from PubChem (CID 163826833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).