About ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate
ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 118655262) has the molecular formula C43H40N6O2
and a molecular weight of 672.83 g/mol. Its IUPAC name is ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate |
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| PubChem CID | 118655262 |
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| Molecular Formula | C43H40N6O2 |
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| Molecular Weight | 672.83 g/mol |
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| Exact Mass | 672.32 |
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| IUPAC Name | ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate |
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| SMILES | CCOC(=O)C1CCN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(-c5cnn(C)c5)cc34)ccn2)CC1 |
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| InChI | InChI=1S/C43H40N6O2/c1-3-51-42(50)31-22-25-48(26-23-31)40-28-33(21-24-44-40)41-38-27-32(34-29-45-47(2)30-34)19-20-39(38)49(46-41)43(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-21,24,27-31H,3,22-23,25-26H2,1-2H3 |
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| InChIKey | KKBHTONDUSHFDM-UHFFFAOYSA-N |
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| XLogP | 8.12 |
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| TPSA | 78.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 672.83 |
| LogP ≤ 5 | 8.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate (CID 118655262) is ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ccc(-c5cnn(C)c5)cc34)ccn2)CC1.
What is the InChIKey of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is KKBHTONDUSHFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N6O2/c1-3-51-42(50)31-22-25-48(26-23-31)40-28-33(21-24-44-40)41-38-27-32(34-29-45-47(2)30-34)19-20-39(38)49(46-41)43(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37/h4-21,24,27-31H,3,22-23,25-26H2,1-2H3.
What are the key properties of ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 672.83 g/mol, XLogP of 8.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[5-(1-methylpyrazol-4-yl)-1-tritylindazol-3-yl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118655262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).