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

C30H28F2N8O3 — CID 118538665

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538665) has the molecular formula C30H28F2N8O3 and a molecular weight of 586.60 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538665
• Molecular Formula: C30H28F2N8O3
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: CC(C)(O)C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
• InChI: InChI=1S/C30H28F2N8O3/c1-30(2,43)29(42)38-13-10-21(11-14-38)39-17-34-26(18-3-5-20(31)6-4-18)27(39)22-7-8-25-35-24(16-40(25)37-22)36-28(41)19-9-12-33-23(32)15-19/h3-9,12,15-17,21,43H,10-11,13-14H2,1-2H3,(H,36,41)
• InChIKey: YIKLLSSJOJKGMF-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 130.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538665) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CC(C)(O)C(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1.

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

The InChIKey is YIKLLSSJOJKGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O3/c1-30(2,43)29(42)38-13-10-21(11-14-38)39-17-34-26(18-3-5-20(31)6-4-18)27(39)22-7-8-25-35-24(16-40(25)37-22)36-28(41)19-9-12-33-23(32)15-19/h3-9,12,15-17,21,43H,10-11,13-14H2,1-2H3,(H,36,41).

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

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 586.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 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-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).