About N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide
N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 11677995) has the molecular formula C25H26F4N6O2
and a molecular weight of 518.52 g/mol. Its IUPAC name is N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide.
Molecular Properties
| Compound Name | N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide |
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| PubChem CID | 11677995 |
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| Molecular Formula | C25H26F4N6O2 |
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| Molecular Weight | 518.52 g/mol |
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| Exact Mass | 518.21 |
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| IUPAC Name | N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide |
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| SMILES | O=C(NCCCC1CC1)c1cn2nc(N3CCN(C(=O)c4cc(F)ccc4C(F)(F)F)CC3)ccc2n1 |
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| InChI | InChI=1S/C25H26F4N6O2/c26-17-5-6-19(25(27,28)29)18(14-17)24(37)34-12-10-33(11-13-34)22-8-7-21-31-20(15-35(21)32-22)23(36)30-9-1-2-16-3-4-16/h5-8,14-16H,1-4,9-13H2,(H,30,36) |
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| InChIKey | LAFZMBWMUSXBPY-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 82.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 518.52 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 11677995) is N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide is O=C(NCCCC1CC1)c1cn2nc(N3CCN(C(=O)c4cc(F)ccc4C(F)(F)F)CC3)ccc2n1.
What is the InChIKey of N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is LAFZMBWMUSXBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c26-17-5-6-19(25(27,28)29)18(14-17)24(37)34-12-10-33(11-13-34)22-8-7-21-31-20(15-35(21)32-22)23(36)30-9-1-2-16-3-4-16/h5-8,14-16H,1-4,9-13H2,(H,30,36).
What are the key properties of N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide?
N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropylpropyl)-6-[4-[5-fluoro-2-(trifluoromethyl)benzoyl]piperazin-1-yl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 11677995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).