2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C27H22F2N8O3 — CID 118538793

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538793) has the molecular formula C27H22F2N8O3 and a molecular weight of 544.52 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538793
• Molecular Formula: C27H22F2N8O3
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.18
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3CC(=O)N3CCOCC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C27H22F2N8O3/c28-19-3-1-17(2-4-19)25-26(36(16-31-25)15-24(38)35-9-11-40-12-10-35)20-5-6-23-32-22(14-37(23)34-20)33-27(39)18-7-8-30-21(29)13-18/h1-8,13-14,16H,9-12,15H2,(H,33,39)
• InChIKey: WBOYSXMTZANDSX-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538793) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3CC(=O)N3CCOCC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is WBOYSXMTZANDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O3/c28-19-3-1-17(2-4-19)25-26(36(16-31-25)15-24(38)35-9-11-40-12-10-35)20-5-6-23-32-22(14-37(23)34-20)33-27(39)18-7-8-30-21(29)13-18/h1-8,13-14,16H,9-12,15H2,(H,33,39).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 544.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).