3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

C25H22N6O5S — CID 91450403

About 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 91450403) has the molecular formula C25H22N6O5S and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
• PubChem CID: 91450403
• Molecular Formula: C25H22N6O5S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.14
• IUPAC Name: 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
• SMILES: Cc1c(C(=O)NC(C)NS(=O)(=O)C=O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C25H22N6O5S/c1-16-22(25(33)28-17(2)30-37(34,35)15-32)14-31-24(16)23(18(12-26)13-27-31)29-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,13-15,17,29-30H,1-2H3,(H,28,33)
• InChIKey: BTSZAHQGSVJCAW-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 154.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?

The IUPAC name of 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (CID 91450403) is 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.

What is the SMILES notation for 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?

The canonical SMILES for 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is Cc1c(C(=O)NC(C)NS(=O)(=O)C=O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?

The InChIKey is BTSZAHQGSVJCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5S/c1-16-22(25(33)28-17(2)30-37(34,35)15-32)14-31-24(16)23(18(12-26)13-27-31)29-19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,13-15,17,29-30H,1-2H3,(H,28,33).

What are the key properties of 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?

3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[1-(formylsulfonylamino)ethyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 91450403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).