About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide (PubChem CID 155074079) has the molecular formula C27H27FN6O3
and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide |
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| PubChem CID | 155074079 |
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| Molecular Formula | C27H27FN6O3 |
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| Molecular Weight | 502.55 g/mol |
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| Exact Mass | 502.21 |
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| IUPAC Name | 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide |
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| SMILES | CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)ccc4OC4CCCC4)c3)ccc2n1 |
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| InChI | InChI=1S/C27H27FN6O3/c1-16-22(27(36)30-14-19-11-20(28)7-9-24(19)37-21-5-3-4-6-21)12-18(13-29-16)23-8-10-26-32-25(31-17(2)35)15-34(26)33-23/h7-13,15,21H,3-6,14H2,1-2H3,(H,30,36)(H,31,35) |
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| InChIKey | RMPNLBFGSQHBGB-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 110.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 502.55 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide (CID 155074079) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide is CC(=O)Nc1cn2nc(-c3cnc(C)c(C(=O)NCc4cc(F)ccc4OC4CCCC4)c3)ccc2n1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is RMPNLBFGSQHBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-16-22(27(36)30-14-19-11-20(28)7-9-24(19)37-21-5-3-4-6-21)12-18(13-29-16)23-8-10-26-32-25(31-17(2)35)15-34(26)33-23/h7-13,15,21H,3-6,14H2,1-2H3,(H,30,36)(H,31,35).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).