About N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide
N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide (PubChem CID 67985157) has the molecular formula C46H41FN4O2
and a molecular weight of 700.86 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide |
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| PubChem CID | 67985157 |
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| Molecular Formula | C46H41FN4O2 |
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| Molecular Weight | 700.86 g/mol |
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| Exact Mass | 700.32 |
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| IUPAC Name | N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide |
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| SMILES | Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NC4CCCC(O)(Cc5ccccc5F)C4)cc23)ccn1 |
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| InChI | InChI=1S/C46H41FN4O2/c1-32-28-33(25-27-48-32)43-40-29-34(44(52)49-39-21-13-26-45(53,31-39)30-35-14-11-12-22-41(35)47)23-24-42(40)51(50-43)46(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-12,14-20,22-25,27-29,39,53H,13,21,26,30-31H2,1H3,(H,49,52) |
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| InChIKey | JUTBUOQSRACUHS-UHFFFAOYSA-N |
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| XLogP | 9.03 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 700.86 |
| LogP ≤ 5 | 9.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide (CID 67985157) is N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide is Cc1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(C(=O)NC4CCCC(O)(Cc5ccccc5F)C4)cc23)ccn1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
The InChIKey is JUTBUOQSRACUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41FN4O2/c1-32-28-33(25-27-48-32)43-40-29-34(44(52)49-39-21-13-26-45(53,31-39)30-35-14-11-12-22-41(35)47)23-24-42(40)51(50-43)46(36-15-5-2-6-16-36,37-17-7-3-8-18-37)38-19-9-4-10-20-38/h2-12,14-20,22-25,27-29,39,53H,13,21,26,30-31H2,1H3,(H,49,52).
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide?
N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide has a molecular weight of 700.86 g/mol, XLogP of 9.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-3-hydroxycyclohexyl]-3-(2-methyl-4-pyridinyl)-1-tritylindazole-5-carboxamide is sourced from PubChem (CID 67985157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).