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

C28H24F2N8O3 — CID 118537188

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

4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid (PubChem CID 118537188) has the molecular formula C28H24F2N8O3 and a molecular weight of 558.55 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid
• PubChem CID: 118537188
• Molecular Formula: C28H24F2N8O3
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid
• SMILES: Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1C1CCN(C(=O)O)CC1
• InChI: InChI=1S/C28H24F2N8O3/c1-36-26(17-9-12-37(13-10-17)28(40)41)24(25(35-36)16-2-4-19(29)5-3-16)20-6-7-23-32-22(15-38(23)34-20)33-27(39)18-8-11-31-21(30)14-18/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,33,39)(H,40,41)
• InChIKey: MSLRFSVBUQRVAY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 130.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid (CID 118537188) is 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid.

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

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

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

The InChIKey is MSLRFSVBUQRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O3/c1-36-26(17-9-12-37(13-10-17)28(40)41)24(25(35-36)16-2-4-19(29)5-3-16)20-6-7-23-32-22(15-38(23)34-20)33-27(39)18-8-11-31-21(30)14-18/h2-8,11,14-15,17H,9-10,12-13H2,1H3,(H,33,39)(H,40,41).

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

4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid has a molecular weight of 558.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-fluorophenyl)-4-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-2-methylpyrazol-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118537188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).