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

C30H22F3N9O3 — CID 90246107

About 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 90246107) has the molecular formula C30H22F3N9O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 90246107
• Molecular Formula: C30H22F3N9O3
• Molecular Weight: 613.56 g/mol
• Exact Mass: 613.18
• IUPAC Name: 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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)c4ccon4)CC3)ccc2n1)c1cc(F)nc(F)c1
• InChI: InChI=1S/C30H22F3N9O3/c31-19-3-1-17(2-4-19)27-28(41(16-34-27)20-7-10-40(11-8-20)30(44)22-9-12-45-39-22)21-5-6-26-36-25(15-42(26)38-21)37-29(43)18-13-23(32)35-24(33)14-18/h1-6,9,12-16,20H,7-8,10-11H2,(H,37,43)
• InChIKey: CADLRUGWECWLTE-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 136.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	4.79
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 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 90246107) is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)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)c4ccon4)CC3)ccc2n1)c1cc(F)nc(F)c1.

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

The InChIKey is CADLRUGWECWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N9O3/c31-19-3-1-17(2-4-19)27-28(41(16-34-27)20-7-10-40(11-8-20)30(44)22-9-12-45-39-22)21-5-6-26-36-25(15-42(26)38-21)37-29(43)18-13-23(32)35-24(33)14-18/h1-6,9,12-16,20H,7-8,10-11H2,(H,37,43).

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

2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 613.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90246107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).