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

C29H26F2N8O4S — CID 118538724

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-methylsulfonylacetyl)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-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538724) has the molecular formula C29H26F2N8O4S and a molecular weight of 620.64 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-methylsulfonylacetyl)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-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538724
• Molecular Formula: C29H26F2N8O4S
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.18
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: CS(=O)(=O)CC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
• InChI: InChI=1S/C29H26F2N8O4S/c1-44(42,43)16-26(40)37-12-9-21(10-13-37)38-17-33-27(18-2-4-20(30)5-3-18)28(38)22-6-7-25-34-24(15-39(25)36-22)35-29(41)19-8-11-32-23(31)14-19/h2-8,11,14-15,17,21H,9-10,12-13,16H2,1H3,(H,35,41)
• InChIKey: SZPYDCGGSZCZFV-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 144.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methylsulfonylacetyl)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-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538724) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-methylsulfonylacetyl)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-methylsulfonylacetyl)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-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is CS(=O)(=O)CC(=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-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is SZPYDCGGSZCZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N8O4S/c1-44(42,43)16-26(40)37-12-9-21(10-13-37)38-17-33-27(18-2-4-20(30)5-3-18)28(38)22-6-7-25-34-24(15-39(25)36-22)35-29(41)19-8-11-32-23(31)14-19/h2-8,11,14-15,17,21H,9-10,12-13,16H2,1H3,(H,35,41).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-methylsulfonylacetyl)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-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 620.64 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(2-methylsulfonylacetyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).