About N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide
N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide (PubChem CID 22978242) has the molecular formula C33H34FN5O2Si
and a molecular weight of 579.75 g/mol. Its IUPAC name is N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide.
Molecular Properties
| Compound Name | N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide |
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| PubChem CID | 22978242 |
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| Molecular Formula | C33H34FN5O2Si |
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| Molecular Weight | 579.75 g/mol |
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| Exact Mass | 579.25 |
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| IUPAC Name | N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide |
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| SMILES | C[Si](C)(C)CCOCn1nc(/C=C/c2ccccn2)c2ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc21 |
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| InChI | InChI=1S/C33H34FN5O2Si/c1-42(2,3)20-19-41-23-39-32-22-27(12-15-28(32)30(38-39)17-14-25-11-7-8-18-35-25)36-26-13-16-29(34)31(21-26)37-33(40)24-9-5-4-6-10-24/h4-18,21-22,36H,19-20,23H2,1-3H3,(H,37,40)/b17-14+ |
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| InChIKey | BYQUTHNITFZFOE-SAPNQHFASA-N |
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| XLogP | 8.05 |
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| TPSA | 81.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.75 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide?
The IUPAC name of N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide (CID 22978242) is N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide is C[Si](C)(C)CCOCn1nc(/C=C/c2ccccn2)c2ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc21.
What is the InChIKey of N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide?
The InChIKey is BYQUTHNITFZFOE-SAPNQHFASA-N. The full InChI is InChI=1S/C33H34FN5O2Si/c1-42(2,3)20-19-41-23-39-32-22-27(12-15-28(32)30(38-39)17-14-25-11-7-8-18-35-25)36-26-13-16-29(34)31(21-26)37-33(40)24-9-5-4-6-10-24/h4-18,21-22,36H,19-20,23H2,1-3H3,(H,37,40)/b17-14+.
What are the key properties of N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide?
N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide has a molecular weight of 579.75 g/mol, XLogP of 8.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[3-[(E)-2-pyridin-2-ylethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]amino]phenyl]benzamide is sourced from PubChem (CID 22978242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).