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

C24H16F5N7O — CID 118538668

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

N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 118538668) has the molecular formula C24H16F5N7O and a molecular weight of 513.43 g/mol. Its IUPAC name is N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 118538668
• Molecular Formula: C24H16F5N7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.13
• IUPAC Name: N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)n1CC(F)F
• InChI: InChI=1S/C24H16F5N7O/c1-12-31-22(13-2-3-15(25)16(26)8-13)23(35(12)10-18(27)28)17-4-5-21-32-20(11-36(21)34-17)33-24(37)14-6-7-30-19(29)9-14/h2-9,11,18H,10H2,1H3,(H,33,37)
• InChIKey: DDGBQTGUEHHSLW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	4.90
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)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 118538668) is N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-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)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is Cc1nc(-c2ccc(F)c(F)c2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)n1CC(F)F.

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

The InChIKey is DDGBQTGUEHHSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F5N7O/c1-12-31-22(13-2-3-15(25)16(26)8-13)23(35(12)10-18(27)28)17-4-5-21-32-20(11-36(21)34-17)33-24(37)14-6-7-30-19(29)9-14/h2-9,11,18H,10H2,1H3,(H,33,37).

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

N-[6-[3-(2,2-difluoroethyl)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 4.90, 6 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)-5-(3,4-difluorophenyl)-2-methylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 118538668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).