ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate

C25H18F4N4O3 — CID 10918075

About ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate

ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate (PubChem CID 10918075) has the molecular formula C25H18F4N4O3 and a molecular weight of 498.44 g/mol. Its IUPAC name is ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate
• PubChem CID: 10918075
• Molecular Formula: C25H18F4N4O3
• Molecular Weight: 498.44 g/mol
• Exact Mass: 498.13
• IUPAC Name: ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate
• SMILES: CCOC(=O)/C=C(\c1ccccc1)c1ccc2nc(NC(=O)C(F)(F)F)c(-c3ccc(F)cc3)n2n1
• InChI: InChI=1S/C25H18F4N4O3/c1-2-36-21(34)14-18(15-6-4-3-5-7-15)19-12-13-20-30-23(31-24(35)25(27,28)29)22(33(20)32-19)16-8-10-17(26)11-9-16/h3-14H,2H2,1H3,(H,31,35)/b18-14+
• InChIKey: BNGFIUNEOVCAIW-NBVRZTHBSA-N
• XLogP: 5.03
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate (CID 10918075) is ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate is CCOC(=O)/C=C(\c1ccccc1)c1ccc2nc(NC(=O)C(F)(F)F)c(-c3ccc(F)cc3)n2n1.

What is the InChIKey of ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?

The InChIKey is BNGFIUNEOVCAIW-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H18F4N4O3/c1-2-36-21(34)14-18(15-6-4-3-5-7-15)19-12-13-20-30-23(31-24(35)25(27,28)29)22(33(20)32-19)16-8-10-17(26)11-9-16/h3-14H,2H2,1H3,(H,31,35)/b18-14+.

What are the key properties of ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate?

ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate has a molecular weight of 498.44 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-(4-fluorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]imidazo[1,2-b]pyridazin-6-yl]-3-phenylprop-2-enoate is sourced from PubChem (CID 10918075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).