About 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile
3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile (PubChem CID 134168296) has the molecular formula C31H28F3N5O
and a molecular weight of 543.59 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile.
Molecular Properties
| Compound Name | 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile |
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| PubChem CID | 134168296 |
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| Molecular Formula | C31H28F3N5O |
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| Molecular Weight | 543.59 g/mol |
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| Exact Mass | 543.22 |
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| IUPAC Name | 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile |
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| SMILES | N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(CN5CC(F)(F)C5)c4)c(N4CCC(N)CC4)c3c2)c1O |
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| InChI | InChI=1S/C31H28F3N5O/c32-23-11-19(16-38-17-31(33,34)18-38)10-22(12-23)27-15-37-28-5-4-20(25-3-1-2-21(14-35)30(25)40)13-26(28)29(27)39-8-6-24(36)7-9-39/h1-5,10-13,15,24,40H,6-9,16-18,36H2 |
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| InChIKey | UGXPRCYPEXWKDT-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 89.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.59 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile (CID 134168296) is 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile is N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(CN5CC(F)(F)C5)c4)c(N4CCC(N)CC4)c3c2)c1O.
What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile?
The InChIKey is UGXPRCYPEXWKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O/c32-23-11-19(16-38-17-31(33,34)18-38)10-22(12-23)27-15-37-28-5-4-20(25-3-1-2-21(14-35)30(25)40)13-26(28)29(27)39-8-6-24(36)7-9-39/h1-5,10-13,15,24,40H,6-9,16-18,36H2.
What are the key properties of 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile?
3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile has a molecular weight of 543.59 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminopiperidin-1-yl)-3-[3-[(3,3-difluoroazetidin-1-yl)methyl]-5-fluorophenyl]quinolin-6-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 134168296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).