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

C29H22F6N8O2 — CID 75593328

About 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 75593328) has the molecular formula C29H22F6N8O2 and a molecular weight of 628.54 g/mol. Its IUPAC name is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 75593328
• Molecular Formula: C29H22F6N8O2
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.18
• IUPAC Name: 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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)CC(F)(F)F)CC3)ccc2n1)c1cc(F)nc(F)c1
• InChI: InChI=1S/C29H22F6N8O2/c30-18-3-1-16(2-4-18)26-27(42(15-36-26)19-7-9-41(10-8-19)25(44)13-29(33,34)35)20-5-6-24-38-23(14-43(24)40-20)39-28(45)17-11-21(31)37-22(32)12-17/h1-6,11-12,14-15,19H,7-10,13H2,(H,39,45)
• InChIKey: XZSBPDFLLDBKMP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 75593328) is 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)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)CC(F)(F)F)CC3)ccc2n1)c1cc(F)nc(F)c1.

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

The InChIKey is XZSBPDFLLDBKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N8O2/c30-18-3-1-16(2-4-18)26-27(42(15-36-26)19-7-9-41(10-8-19)25(44)13-29(33,34)35)20-5-6-24-38-23(14-43(24)40-20)39-28(45)17-11-21(31)37-22(32)12-17/h1-6,11-12,14-15,19H,7-10,13H2,(H,39,45).

What are the key properties of 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)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-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 628.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[6-[5-(4-fluorophenyl)-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 75593328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).