About methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate
methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (PubChem CID 46234074) has the molecular formula C28H27F3N6O3
and a molecular weight of 552.56 g/mol. Its IUPAC name is methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
Molecular Properties
| Compound Name | methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate |
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| PubChem CID | 46234074 |
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| Molecular Formula | C28H27F3N6O3 |
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| Molecular Weight | 552.56 g/mol |
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| Exact Mass | 552.21 |
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| IUPAC Name | methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate |
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| SMILES | COC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)ccc12 |
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| InChI | InChI=1S/C28H27F3N6O3/c1-36-10-12-37(13-11-36)24-9-7-20(16-22(24)28(29,30)31)33-27(39)32-19-5-3-4-17(14-19)18-6-8-21-23(15-18)34-35-25(21)26(38)40-2/h3-9,14-16H,10-13H2,1-2H3,(H,34,35)(H2,32,33,39) |
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| InChIKey | LGJQYLJXCJRMOC-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 102.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 552.56 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate (CID 46234074) is methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)ccc12.
What is the InChIKey of methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is LGJQYLJXCJRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-36-10-12-37(13-11-36)24-9-7-20(16-22(24)28(29,30)31)33-27(39)32-19-5-3-4-17(14-19)18-6-8-21-23(15-18)34-35-25(21)26(38)40-2/h3-9,14-16H,10-13H2,1-2H3,(H,34,35)(H2,32,33,39).
What are the key properties of methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate?
methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 552.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).