N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C25H19F4N7O — CID 118538803

About N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538803) has the molecular formula C25H19F4N7O and a molecular weight of 509.47 g/mol. Its IUPAC name is N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118538803
• Molecular Formula: C25H19F4N7O
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: CCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)n1CC(F)F
• InChI: InChI=1S/C25H19F4N7O/c1-2-21-33-23(14-3-5-16(26)6-4-14)24(35(21)12-18(27)28)17-7-8-22-31-20(13-36(22)34-17)32-25(37)15-9-10-30-19(29)11-15/h3-11,13,18H,2,12H2,1H3,(H,32,37)
• InChIKey: BODGJQSNXLHLCW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538803) is N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is CCc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)n1CC(F)F.

What is the InChIKey of N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The InChIKey is BODGJQSNXLHLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O/c1-2-21-33-23(14-3-5-16(26)6-4-14)24(35(21)12-18(27)28)17-7-8-22-31-20(13-36(22)34-17)32-25(37)15-9-10-30-19(29)11-15/h3-11,13,18H,2,12H2,1H3,(H,32,37).

What are the key properties of N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 509.47 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(2,2-difluoroethyl)-2-ethyl-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).