4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid

C27H32FN5O4 — CID 123289960

About 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid

4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid (PubChem CID 123289960) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid
• PubChem CID: 123289960
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid
• SMILES: CC(C)CN(CCNC(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1)C(=O)C=CC(=O)O
• InChI: InChI=1S/C27H32FN5O4/c1-17(2)15-32(23(34)10-11-24(35)36)13-12-29-26(37)22-16-33-25(30-22)20(27(3,4)5)14-21(31-33)18-6-8-19(28)9-7-18/h6-11,14,16-17H,12-13,15H2,1-5H3,(H,29,37)(H,35,36)
• InChIKey: FEAQZZDVYXAXHK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?

The IUPAC name of 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid (CID 123289960) is 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?

The canonical SMILES for 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid is CC(C)CN(CCNC(=O)c1cn2nc(-c3ccc(F)cc3)cc(C(C)(C)C)c2n1)C(=O)C=CC(=O)O.

What is the InChIKey of 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?

The InChIKey is FEAQZZDVYXAXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-17(2)15-32(23(34)10-11-24(35)36)13-12-29-26(37)22-16-33-25(30-22)20(27(3,4)5)14-21(31-33)18-6-8-19(28)9-7-18/h6-11,14,16-17H,12-13,15H2,1-5H3,(H,29,37)(H,35,36).

What are the key properties of 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid?

4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 509.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]amino]ethyl-(2-methylpropyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 123289960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).