About 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101475) has the molecular formula C22H23ClF4N6O
and a molecular weight of 498.91 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
Molecular Properties
| Compound Name | 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine |
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| PubChem CID | 166101475 |
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| Molecular Formula | C22H23ClF4N6O |
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| Molecular Weight | 498.91 g/mol |
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| Exact Mass | 498.16 |
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| IUPAC Name | 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine |
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| SMILES | Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)CC2)n1 |
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| InChI | InChI=1S/C22H23ClF4N6O/c23-18-12-16(29-21(28)30-18)19-15(13-33(31-19)20(24)25)11-14-3-1-2-4-17(14)34-10-9-32-7-5-22(26,27)6-8-32/h1-4,12-13,20H,5-11H2,(H2,28,29,30) |
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| InChIKey | BZNIQWLZPINOJE-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 82.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 498.91 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101475) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is BZNIQWLZPINOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF4N6O/c23-18-12-16(29-21(28)30-18)19-15(13-33(31-19)20(24)25)11-14-3-1-2-4-17(14)34-10-9-32-7-5-22(26,27)6-8-32/h1-4,12-13,20H,5-11H2,(H2,28,29,30).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 498.91 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).