About 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid
1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid (PubChem CID 68622761) has the molecular formula C31H33F3N6O3
and a molecular weight of 594.64 g/mol. Its IUPAC name is 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid |
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| PubChem CID | 68622761 |
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| Molecular Formula | C31H33F3N6O3 |
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| Molecular Weight | 594.64 g/mol |
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| Exact Mass | 594.26 |
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| IUPAC Name | 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid |
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| SMILES | CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(-c4ccc5c(C(=O)O)nn(CC)c5c4)c3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C31H33F3N6O3/c1-3-38-12-14-39(15-13-38)19-22-8-10-24(18-26(22)31(32,33)34)36-30(43)35-23-7-5-6-20(16-23)21-9-11-25-27(17-21)40(4-2)37-28(25)29(41)42/h5-11,16-18H,3-4,12-15,19H2,1-2H3,(H,41,42)(H2,35,36,43) |
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| InChIKey | LRSKDZWOESOCFU-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 102.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.64 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid (CID 68622761) is 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid is CCN1CCN(Cc2ccc(NC(=O)Nc3cccc(-c4ccc5c(C(=O)O)nn(CC)c5c4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid?
The InChIKey is LRSKDZWOESOCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-3-38-12-14-39(15-13-38)19-22-8-10-24(18-26(22)31(32,33)34)36-30(43)35-23-7-5-6-20(16-23)21-9-11-25-27(17-21)40(4-2)37-28(25)29(41)42/h5-11,16-18H,3-4,12-15,19H2,1-2H3,(H,41,42)(H2,35,36,43).
What are the key properties of 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid?
1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid has a molecular weight of 594.64 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]indazole-3-carboxylic acid is sourced from PubChem (CID 68622761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).