About [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate
[(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate (PubChem CID 58007508) has the molecular formula C28H27F3N4O3
and a molecular weight of 524.54 g/mol. Its IUPAC name is [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate.
Molecular Properties
| Compound Name | [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate |
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| PubChem CID | 58007508 |
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| Molecular Formula | C28H27F3N4O3 |
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| Molecular Weight | 524.54 g/mol |
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| Exact Mass | 524.20 |
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| IUPAC Name | [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate |
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| SMILES | CCn1nc(C)c2cc(N(CCc3ccc(C(F)(F)F)nc3)C(=O)[C@@H](OC(C)=O)c3ccccc3)ccc21 |
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| InChI | InChI=1S/C28H27F3N4O3/c1-4-35-24-12-11-22(16-23(24)18(2)33-35)34(15-14-20-10-13-25(32-17-20)28(29,30)31)27(37)26(38-19(3)36)21-8-6-5-7-9-21/h5-13,16-17,26H,4,14-15H2,1-3H3/t26-/m0/s1 |
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| InChIKey | QMAMRENHOQNIFK-SANMLTNESA-N |
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| XLogP | 5.66 |
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| TPSA | 77.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.54 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate?
The IUPAC name of [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate (CID 58007508) is [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate.
What is the SMILES notation for [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate?
The canonical SMILES for [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate is CCn1nc(C)c2cc(N(CCc3ccc(C(F)(F)F)nc3)C(=O)[C@@H](OC(C)=O)c3ccccc3)ccc21.
What is the InChIKey of [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate?
The InChIKey is QMAMRENHOQNIFK-SANMLTNESA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-4-35-24-12-11-22(16-23(24)18(2)33-35)34(15-14-20-10-13-25(32-17-20)28(29,30)31)27(37)26(38-19(3)36)21-8-6-5-7-9-21/h5-13,16-17,26H,4,14-15H2,1-3H3/t26-/m0/s1.
What are the key properties of [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate?
[(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate has a molecular weight of 524.54 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(1-ethyl-3-methylindazol-5-yl)-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-2-oxo-1-phenylethyl] acetate is sourced from PubChem (CID 58007508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).