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

C31H30F2N8O3 — CID 118538782

About 2-methylpropyl 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-methylpropyl 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 118538782) has the molecular formula C31H30F2N8O3 and a molecular weight of 600.63 g/mol. Its IUPAC name is 2-methylpropyl 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-methylpropyl 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: 118538782
• Molecular Formula: C31H30F2N8O3
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.24
• IUPAC Name: 2-methylpropyl 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: CC(C)COC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1
• InChI: InChI=1S/C31H30F2N8O3/c1-19(2)17-44-31(43)39-13-10-23(11-14-39)40-18-35-28(20-3-5-22(32)6-4-20)29(40)24-7-8-27-36-26(16-41(27)38-24)37-30(42)21-9-12-34-25(33)15-21/h3-9,12,15-16,18-19,23H,10-11,13-14,17H2,1-2H3,(H,37,42)
• InChIKey: VTACAVWSPYSHHG-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	5.61
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-methylpropyl 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-methylpropyl 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 118538782) is 2-methylpropyl 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-methylpropyl 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-methylpropyl 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 CC(C)COC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CC1.

What is the InChIKey of 2-methylpropyl 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 VTACAVWSPYSHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N8O3/c1-19(2)17-44-31(43)39-13-10-23(11-14-39)40-18-35-28(20-3-5-22(32)6-4-20)29(40)24-7-8-27-36-26(16-41(27)38-24)37-30(42)21-9-12-34-25(33)15-21/h3-9,12,15-16,18-19,23H,10-11,13-14,17H2,1-2H3,(H,37,42).

What are the key properties of 2-methylpropyl 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-methylpropyl 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 600.63 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 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 118538782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).