2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate

C29H23F5N8O3 — CID 118538797

About 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 118538797) has the molecular formula C29H23F5N8O3 and a molecular weight of 626.55 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 118538797
• Molecular Formula: C29H23F5N8O3
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.18
• IUPAC Name: 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)OCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C29H23F5N8O3/c30-19-3-1-17(2-4-19)25-26(41(16-36-25)20-8-11-40(12-9-20)28(44)45-15-29(32,33)34)21-5-6-24-37-23(14-42(24)39-21)38-27(43)18-7-10-35-22(31)13-18/h1-7,10,13-14,16,20H,8-9,11-12,15H2,(H,38,43)
• InChIKey: XAHSKYXPAIEELE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 118538797) is 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)ncn3C3CCN(C(=O)OCC(F)(F)F)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

The InChIKey is XAHSKYXPAIEELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F5N8O3/c30-19-3-1-17(2-4-19)25-26(41(16-36-25)20-8-11-40(12-9-20)28(44)45-15-29(32,33)34)21-5-6-24-37-23(14-42(24)39-21)38-27(43)18-7-10-35-22(31)13-18/h1-7,10,13-14,16,20H,8-9,11-12,15H2,(H,38,43).

What are the key properties of 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate?

2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 626.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 4-[4-(4-fluorophenyl)-5-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118538797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).