4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid

C26H24N6O4 — CID 22179522

About 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid

4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid (PubChem CID 22179522) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
• PubChem CID: 22179522
• Molecular Formula: C26H24N6O4
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.19
• IUPAC Name: 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
• SMILES: Cc1c(NC(=O)NCCCC(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C26H24N6O4/c1-17-22(31-26(35)28-13-5-8-23(33)34)16-32-25(17)24(18(14-27)15-29-32)30-19-9-11-21(12-10-19)36-20-6-3-2-4-7-20/h2-4,6-7,9-12,15-16,30H,5,8,13H2,1H3,(H,33,34)(H2,28,31,35)
• InChIKey: REQMYIMVCHSHHP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 140.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid?

The IUPAC name of 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid (CID 22179522) is 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid.

What is the SMILES notation for 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid?

The canonical SMILES for 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid is Cc1c(NC(=O)NCCCC(=O)O)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid?

The InChIKey is REQMYIMVCHSHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c1-17-22(31-26(35)28-13-5-8-23(33)34)16-32-25(17)24(18(14-27)15-29-32)30-19-9-11-21(12-10-19)36-20-6-3-2-4-7-20/h2-4,6-7,9-12,15-16,30H,5,8,13H2,1H3,(H,33,34)(H2,28,31,35).

What are the key properties of 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid?

4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid has a molecular weight of 484.52 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 22179522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).