tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate

C32H32F2N8O3 — CID 90248122

About tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 90248122) has the molecular formula C32H32F2N8O3 and a molecular weight of 614.66 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate
• PubChem CID: 90248122
• Molecular Formula: C32H32F2N8O3
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.26
• IUPAC Name: tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate
• SMILES: Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H32F2N8O3/c1-32(2,3)45-31(44)41-15-12-20(13-16-41)29-27(28(39-40(29)4)19-5-7-22(33)8-6-19)23-9-10-26-36-25(18-42(26)38-23)37-30(43)21-11-14-35-24(34)17-21/h5-11,14,17-18,20H,12-13,15-16H2,1-4H3,(H,37,43)
• InChIKey: LNZQBNOGDCYRDJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 119.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.84
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 tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate (CID 90248122) is tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate?

The InChIKey is LNZQBNOGDCYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8O3/c1-32(2,3)45-31(44)41-15-12-20(13-16-41)29-27(28(39-40(29)4)19-5-7-22(33)8-6-19)23-9-10-26-36-25(18-42(26)38-23)37-30(43)21-11-14-35-24(34)17-21/h5-11,14,17-18,20H,12-13,15-16H2,1-4H3,(H,37,43).

What are the key properties of tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 614.66 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90248122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).