About 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile
4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 126518560) has the molecular formula C28H26F3N5O2
and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile |
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| PubChem CID | 126518560 |
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| Molecular Formula | C28H26F3N5O2 |
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| Molecular Weight | 521.54 g/mol |
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| Exact Mass | 521.20 |
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| IUPAC Name | 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile |
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| SMILES | COc1c(NCCNc2ccc(C(C)(C)O)c(C(F)(F)F)n2)cnc2c(-c3ccc(C#N)cc3)cccc12 |
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| InChI | InChI=1S/C28H26F3N5O2/c1-27(2,37)21-11-12-23(36-26(21)28(29,30)31)34-14-13-33-22-16-35-24-19(5-4-6-20(24)25(22)38-3)18-9-7-17(15-32)8-10-18/h4-12,16,33,37H,13-14H2,1-3H3,(H,34,36) |
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| InChIKey | QWMGCSGOLFHGAZ-UHFFFAOYSA-N |
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| XLogP | 5.95 |
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| TPSA | 103.09 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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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 | 521.54 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile (CID 126518560) is 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(NCCNc2ccc(C(C)(C)O)c(C(F)(F)F)n2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is QWMGCSGOLFHGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-27(2,37)21-11-12-23(36-26(21)28(29,30)31)34-14-13-33-22-16-35-24-19(5-4-6-20(24)25(22)38-3)18-9-7-17(15-32)8-10-18/h4-12,16,33,37H,13-14H2,1-3H3,(H,34,36).
What are the key properties of 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 521.54 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 126518560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).