About 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile (PubChem CID 91266404) has the molecular formula C26H25Cl2FN8
and a molecular weight of 539.45 g/mol. Its IUPAC name is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile |
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| PubChem CID | 91266404 |
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| Molecular Formula | C26H25Cl2FN8 |
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| Molecular Weight | 539.45 g/mol |
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| Exact Mass | 538.16 |
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| IUPAC Name | 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile |
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| SMILES | CCN1CCC(n2cc(N(C)c3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1 |
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| InChI | InChI=1S/C26H25Cl2FN8/c1-3-36-8-6-18(7-9-36)37-15-24(33-34-37)35(2)19-11-20-25(32-17-4-5-23(29)21(27)10-17)16(13-30)14-31-26(20)22(28)12-19/h4-5,10-12,14-15,18H,3,6-9H2,1-2H3,(H,31,32) |
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| InChIKey | QBHBNASUDQYLFA-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 85.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.45 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile (CID 91266404) is 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile is CCN1CCC(n2cc(N(C)c3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1.
What is the InChIKey of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile?
The InChIKey is QBHBNASUDQYLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN8/c1-3-36-8-6-18(7-9-36)37-15-24(33-34-37)35(2)19-11-20-25(32-17-4-5-23(29)21(27)10-17)16(13-30)14-31-26(20)22(28)12-19/h4-5,10-12,14-15,18H,3,6-9H2,1-2H3,(H,31,32).
What are the key properties of 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile?
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile has a molecular weight of 539.45 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[1-(1-ethylpiperidin-4-yl)triazol-4-yl]-methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 91266404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).