About 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 155688446) has the molecular formula C25H26F3N7O3S
and a molecular weight of 561.59 g/mol. Its IUPAC name is 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.
Molecular Properties
| Compound Name | 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile |
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| PubChem CID | 155688446 |
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| Molecular Formula | C25H26F3N7O3S |
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| Molecular Weight | 561.59 g/mol |
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| Exact Mass | 561.18 |
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| IUPAC Name | 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile |
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| SMILES | N#Cc1cccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(C5CCOCC5)c4)n3)CC2)c1 |
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| InChI | InChI=1S/C25H26F3N7O3S/c26-25(27,28)22-15-30-24(33-23(22)18-14-31-35(16-18)20-6-10-38-11-7-20)32-19-4-8-34(9-5-19)39(36,37)21-3-1-2-17(12-21)13-29/h1-3,12,14-16,19-20H,4-11H2,(H,30,32,33) |
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| InChIKey | HWNLRUKHGAESGM-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 126.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.59 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (CID 155688446) is 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4cnn(C5CCOCC5)c4)n3)CC2)c1.
What is the InChIKey of 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is HWNLRUKHGAESGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3S/c26-25(27,28)22-15-30-24(33-23(22)18-14-31-35(16-18)20-6-10-38-11-7-20)32-19-4-8-34(9-5-19)39(36,37)21-3-1-2-17(12-21)13-29/h1-3,12,14-16,19-20H,4-11H2,(H,30,32,33).
What are the key properties of 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 561.59 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 155688446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).