About 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one
4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one (PubChem CID 167438908) has the molecular formula C24H23F2N9O2
and a molecular weight of 507.51 g/mol. Its IUPAC name is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one.
Molecular Properties
| Compound Name | 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one |
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| PubChem CID | 167438908 |
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| Molecular Formula | C24H23F2N9O2 |
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| Molecular Weight | 507.51 g/mol |
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| Exact Mass | 507.19 |
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| IUPAC Name | 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one |
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| SMILES | Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(Cc3ncccn3)C(=O)C2)nn1 |
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| InChI | InChI=1S/C24H23F2N9O2/c1-16-19(35(32-29-16)18-5-3-17(4-6-18)24(25)26)15-37-22-8-7-21(30-31-22)33-11-12-34(23(36)14-33)13-20-27-9-2-10-28-20/h2-10,24H,11-15H2,1H3 |
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| InChIKey | NMUXIFIHMMOOFU-UHFFFAOYSA-N |
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| XLogP | 2.52 |
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| TPSA | 115.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.51 |
| LogP ≤ 5 | 2.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one?
The IUPAC name of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one (CID 167438908) is 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one.
What is the SMILES notation for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one?
The canonical SMILES for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one is Cc1nnn(-c2ccc(C(F)F)cc2)c1COc1ccc(N2CCN(Cc3ncccn3)C(=O)C2)nn1.
What is the InChIKey of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one?
The InChIKey is NMUXIFIHMMOOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N9O2/c1-16-19(35(32-29-16)18-5-3-17(4-6-18)24(25)26)15-37-22-8-7-21(30-31-22)33-11-12-34(23(36)14-33)13-20-27-9-2-10-28-20/h2-10,24H,11-15H2,1H3.
What are the key properties of 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one?
4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one has a molecular weight of 507.51 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[3-[4-(difluoromethyl)phenyl]-5-methyltriazol-4-yl]methoxy]pyridazin-3-yl]-1-(pyrimidin-2-ylmethyl)piperazin-2-one is sourced from PubChem (CID 167438908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).