About 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol
1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol (PubChem CID 166101535) has the molecular formula C23H25ClF4N6O2
and a molecular weight of 528.94 g/mol. Its IUPAC name is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol.
Molecular Properties
| Compound Name | 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol |
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| PubChem CID | 166101535 |
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| Molecular Formula | C23H25ClF4N6O2 |
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| Molecular Weight | 528.94 g/mol |
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| Exact Mass | 528.17 |
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| IUPAC Name | 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol |
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| SMILES | Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(O)(C(F)F)CC2)n1 |
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| InChI | InChI=1S/C23H25ClF4N6O2/c24-18-12-16(30-22(29)31-18)19-15(13-34(32-19)21(27)28)11-14-3-1-2-4-17(14)36-10-9-33-7-5-23(35,6-8-33)20(25)26/h1-4,12-13,20-21,35H,5-11H2,(H2,29,30,31) |
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| InChIKey | JIMBIWQUDHYADF-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 102.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.94 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol (CID 166101535) is 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCC(O)(C(F)F)CC2)n1.
What is the InChIKey of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol?
The InChIKey is JIMBIWQUDHYADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF4N6O2/c24-18-12-16(30-22(29)31-18)19-15(13-34(32-19)21(27)28)11-14-3-1-2-4-17(14)36-10-9-33-7-5-23(35,6-8-33)20(25)26/h1-4,12-13,20-21,35H,5-11H2,(H2,29,30,31).
What are the key properties of 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol?
1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol has a molecular weight of 528.94 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-(difluoromethyl)piperidin-4-ol is sourced from PubChem (CID 166101535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).