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

C33H32F2N8O3 — CID 118547774

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

cyclohexyl 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 118547774) has the molecular formula C33H32F2N8O3 and a molecular weight of 626.67 g/mol. Its IUPAC name is cyclohexyl 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: cyclohexyl 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: 118547774
• Molecular Formula: C33H32F2N8O3
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.26
• IUPAC Name: cyclohexyl 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)OC4CCCCC4)CC3)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C33H32F2N8O3/c34-23-8-6-21(7-9-23)30-31(42(20-37-30)24-13-16-41(17-14-24)33(45)46-25-4-2-1-3-5-25)26-10-11-29-38-28(19-43(29)40-26)39-32(44)22-12-15-36-27(35)18-22/h6-12,15,18-20,24-25H,1-5,13-14,16-17H2,(H,39,44)
• InChIKey: WOYCRBUXQZFKAK-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	6.29
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 cyclohexyl 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 cyclohexyl 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 118547774) is cyclohexyl 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 cyclohexyl 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 cyclohexyl 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)OC4CCCCC4)CC3)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of cyclohexyl 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 WOYCRBUXQZFKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N8O3/c34-23-8-6-21(7-9-23)30-31(42(20-37-30)24-13-16-41(17-14-24)33(45)46-25-4-2-1-3-5-25)26-10-11-29-38-28(19-43(29)40-26)39-32(44)22-12-15-36-27(35)18-22/h6-12,15,18-20,24-25H,1-5,13-14,16-17H2,(H,39,44).

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

cyclohexyl 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 626.67 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 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 118547774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).