6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde

C28H32N4O5S — CID 178114798

About 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde

6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde (PubChem CID 178114798) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde
• PubChem CID: 178114798
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde
• SMILES: CC1(O)CCN(C=O)C1.Cc1cn2nccc(Oc3ccc4c(C(=O)NC5CSC5)c(C)oc4c3)c2c1C
• InChI: InChI=1S/C22H21N3O3S.C6H11NO2/c1-12-9-25-21(13(12)2)18(6-7-23-25)28-16-4-5-17-19(8-16)27-14(3)20(17)22(26)24-15-10-29-11-15;1-6(9)2-3-7(4-6)5-8/h4-9,15H,10-11H2,1-3H3,(H,24,26);5,9H,2-4H2,1H3
• InChIKey: QXODOSIVZFFDHP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 109.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde?

The IUPAC name of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde (CID 178114798) is 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde.

What is the SMILES notation for 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde?

The canonical SMILES for 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde is CC1(O)CCN(C=O)C1.Cc1cn2nccc(Oc3ccc4c(C(=O)NC5CSC5)c(C)oc4c3)c2c1C.

What is the InChIKey of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde?

The InChIKey is QXODOSIVZFFDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S.C6H11NO2/c1-12-9-25-21(13(12)2)18(6-7-23-25)28-16-4-5-17-19(8-16)27-14(3)20(17)22(26)24-15-10-29-11-15;1-6(9)2-3-7(4-6)5-8/h4-9,15H,10-11H2,1-3H3,(H,24,26);5,9H,2-4H2,1H3.

What are the key properties of 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde?

6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde has a molecular weight of 536.65 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-N-(thietan-3-yl)-1-benzofuran-3-carboxamide;3-hydroxy-3-methylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 178114798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).