tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

C28H32FN9O2 — CID 90246077

About tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 90246077) has the molecular formula C28H32FN9O2 and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 90246077
• Molecular Formula: C28H32FN9O2
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.27
• IUPAC Name: tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(N=NN)cn3n2)CC1
• InChI: InChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)36-14-12-20(13-15-36)38-25(21-10-11-23-31-22(33-35-30)16-37(23)34-21)24(32-26(38)18-4-5-18)17-6-8-19(29)9-7-17/h6-11,16,18,20H,4-5,12-15H2,1-3H3,(H2,30,33)
• InChIKey: XKWPPVFAPYTQFV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 128.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate (CID 90246077) is tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(C3CC3)nc(-c3ccc(F)cc3)c2-c2ccc3nc(N=NN)cn3n2)CC1.

What is the InChIKey of tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?

The InChIKey is XKWPPVFAPYTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O2/c1-28(2,3)40-27(39)36-14-12-20(13-15-36)38-25(21-10-11-23-31-22(33-35-30)16-37(23)34-21)24(32-26(38)18-4-5-18)17-6-8-19(29)9-7-17/h6-11,16,18,20H,4-5,12-15H2,1-3H3,(H2,30,33).

What are the key properties of tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 545.62 g/mol, XLogP of 5.81, 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-[2-(aminodiazenyl)imidazo[1,2-b]pyridazin-6-yl]-2-cyclopropyl-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90246077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).