About 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one
1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one (PubChem CID 25121907) has the molecular formula C25H23F3N6O2
and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one |
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| PubChem CID | 25121907 |
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| Molecular Formula | C25H23F3N6O2 |
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| Molecular Weight | 496.49 g/mol |
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| Exact Mass | 496.18 |
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| IUPAC Name | 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one |
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| SMILES | Nc1ncc(-c2cnc3ccc(-c4ccc(OCCCN5CCCC5=O)cc4)nn23)cc1C(F)(F)F |
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| InChI | InChI=1S/C25H23F3N6O2/c26-25(27,28)19-13-17(14-31-24(19)29)21-15-30-22-9-8-20(32-34(21)22)16-4-6-18(7-5-16)36-12-2-11-33-10-1-3-23(33)35/h4-9,13-15H,1-3,10-12H2,(H2,29,31) |
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| InChIKey | QLAHTHQLVIMYSQ-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 98.64 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 496.49 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one (CID 25121907) is 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one is Nc1ncc(-c2cnc3ccc(-c4ccc(OCCCN5CCCC5=O)cc4)nn23)cc1C(F)(F)F.
What is the InChIKey of 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
The InChIKey is QLAHTHQLVIMYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c26-25(27,28)19-13-17(14-31-24(19)29)21-15-30-22-9-8-20(32-34(21)22)16-4-6-18(7-5-16)36-12-2-11-33-10-1-3-23(33)35/h4-9,13-15H,1-3,10-12H2,(H2,29,31).
What are the key properties of 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one?
1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one has a molecular weight of 496.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 25121907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).