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

C28H24F2N8O3 — CID 118547761

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118547761) has the molecular formula C28H24F2N8O3 and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118547761
• Molecular Formula: C28H24F2N8O3
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.19
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)CO)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C28H24F2N8O3/c29-19-3-1-17(2-4-19)26-27(37(16-32-26)20-8-11-36(12-9-20)25(40)15-39)21-5-6-24-33-23(14-38(24)35-21)34-28(41)18-7-10-31-22(30)13-18/h1-7,10,13-14,16,20,39H,8-9,11-12,15H2,(H,34,41)
• InChIKey: RQLJRQNKWSVUTM-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 130.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	3.34
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-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118547761) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)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-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)CO)CC3)ccc2n1)c1ccnc(F)c1.

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

The InChIKey is RQLJRQNKWSVUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O3/c29-19-3-1-17(2-4-19)26-27(37(16-32-26)20-8-11-36(12-9-20)25(40)15-39)21-5-6-24-33-23(14-38(24)35-21)34-28(41)18-7-10-31-22(30)13-18/h1-7,10,13-14,16,20,39H,8-9,11-12,15H2,(H,34,41).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-hydroxyacetyl)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-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 558.55 g/mol, XLogP of 3.34, 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-hydroxyacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118547761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).