2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

C27H23F2N9O2 — CID 118538643

About 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (PubChem CID 118538643) has the molecular formula C27H23F2N9O2 and a molecular weight of 543.54 g/mol. Its IUPAC name is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• PubChem CID: 118538643
• Molecular Formula: C27H23F2N9O2
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
• SMILES: O=C1CN(CCn2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CCN1
• InChI: InChI=1S/C27H23F2N9O2/c28-19-3-1-17(2-4-19)25-26(37(16-32-25)12-11-36-10-9-31-24(39)15-36)20-5-6-23-33-22(14-38(23)35-20)34-27(40)18-7-8-30-21(29)13-18/h1-8,13-14,16H,9-12,15H2,(H,31,39)(H,34,40)
• InChIKey: GRPLHIRRRJVNCM-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 122.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
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-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide (CID 118538643) is 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is O=C1CN(CCn2cnc(-c3ccc(F)cc3)c2-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)CCN1.

What is the InChIKey of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

The InChIKey is GRPLHIRRRJVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N9O2/c28-19-3-1-17(2-4-19)25-26(37(16-32-25)12-11-36-10-9-31-24(39)15-36)20-5-6-23-33-22(14-38(23)35-20)34-27(40)18-7-8-30-21(29)13-18/h1-8,13-14,16H,9-12,15H2,(H,31,39)(H,34,40).

What are the key properties of 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide?

2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide has a molecular weight of 543.54 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[6-[5-(4-fluorophenyl)-3-[2-(3-oxopiperazin-1-yl)ethyl]imidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118538643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).