About 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90241809) has the molecular formula C27H23F2N7O2
and a molecular weight of 515.52 g/mol. Its IUPAC name is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
Molecular Properties
| Compound Name | 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide |
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| PubChem CID | 90241809 |
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| Molecular Formula | C27H23F2N7O2 |
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| Molecular Weight | 515.52 g/mol |
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| Exact Mass | 515.19 |
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| IUPAC Name | 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide |
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| SMILES | Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCOCC1 |
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| InChI | InChI=1S/C27H23F2N7O2/c1-35-26(17-9-12-38-13-10-17)24(25(34-35)16-2-4-19(28)5-3-16)20-6-7-23-31-22(15-36(23)33-20)32-27(37)18-8-11-30-21(29)14-18/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,32,37) |
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| InChIKey | GQIUGNNKVOVYKH-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 99.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.52 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90241809) is 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCOCC1.
What is the InChIKey of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
The InChIKey is GQIUGNNKVOVYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O2/c1-35-26(17-9-12-38-13-10-17)24(25(34-35)16-2-4-19(28)5-3-16)20-6-7-23-31-22(15-36(23)33-20)32-27(37)18-8-11-30-21(29)14-18/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,32,37).
What are the key properties of 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 515.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-(oxan-4-yl)pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90241809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).