About 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one
1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 129266244) has the molecular formula C26H28F2N6O2
and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one.
Molecular Properties
| Compound Name | 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one |
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| PubChem CID | 129266244 |
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| Molecular Formula | C26H28F2N6O2 |
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| Molecular Weight | 494.55 g/mol |
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| Exact Mass | 494.22 |
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| IUPAC Name | 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one |
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| SMILES | CCC(=O)N1CCN(c2ccc(Nc3cc(NCc4c(F)cccc4F)c(C(C)=O)nn3)cc2)CC1 |
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| InChI | InChI=1S/C26H28F2N6O2/c1-3-25(36)34-13-11-33(12-14-34)19-9-7-18(8-10-19)30-24-15-23(26(17(2)35)32-31-24)29-16-20-21(27)5-4-6-22(20)28/h4-10,15H,3,11-14,16H2,1-2H3,(H2,29,30,31) |
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| InChIKey | CBXCFPBIPGGRRD-UHFFFAOYSA-N |
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| XLogP | 4.37 |
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| TPSA | 90.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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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 | 494.55 |
| LogP ≤ 5 | 4.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one (CID 129266244) is 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(Nc3cc(NCc4c(F)cccc4F)c(C(C)=O)nn3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is CBXCFPBIPGGRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O2/c1-3-25(36)34-13-11-33(12-14-34)19-9-7-18(8-10-19)30-24-15-23(26(17(2)35)32-31-24)29-16-20-21(27)5-4-6-22(20)28/h4-10,15H,3,11-14,16H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one?
1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 494.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[6-acetyl-5-[(2,6-difluorophenyl)methylamino]pyridazin-3-yl]amino]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 129266244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).