About ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46234239) has the molecular formula C29H25F3N6O3
and a molecular weight of 562.55 g/mol. Its IUPAC name is ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate |
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| PubChem CID | 46234239 |
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| Molecular Formula | C29H25F3N6O3 |
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| Molecular Weight | 562.55 g/mol |
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| Exact Mass | 562.19 |
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| IUPAC Name | ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate |
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| SMILES | CCOC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccc12 |
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| InChI | InChI=1S/C29H25F3N6O3/c1-4-41-27(39)26-23-8-6-18(9-25(23)36-37-26)24-13-20(7-5-16(24)2)34-28(40)35-21-10-19(29(30,31)32)11-22(12-21)38-14-17(3)33-15-38/h5-15H,4H2,1-3H3,(H,36,37)(H2,34,35,40) |
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| InChIKey | DYFFMGAYEQTGLX-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 113.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.55 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (CID 46234239) is ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2cc(-c3cc(NC(=O)Nc4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)ccc12.
What is the InChIKey of ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is DYFFMGAYEQTGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-4-41-27(39)26-23-8-6-18(9-25(23)36-37-26)24-13-20(7-5-16(24)2)34-28(40)35-21-10-19(29(30,31)32)11-22(12-21)38-14-17(3)33-15-38/h5-15H,4H2,1-3H3,(H,36,37)(H2,34,35,40).
What are the key properties of ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 562.55 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).