2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

C25H18F2N8O3 — CID 118608305

About 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid

2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (PubChem CID 118608305) has the molecular formula C25H18F2N8O3 and a molecular weight of 516.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
• PubChem CID: 118608305
• Molecular Formula: C25H18F2N8O3
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
• SMILES: O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)O)CC4)ccc2n1)c1ccnc(F)c1
• InChI: InChI=1S/C25H18F2N8O3/c26-16-3-1-14(2-4-16)23-22(18-12-33(25(37)38)9-10-34(18)32-23)17-5-6-21-29-20(13-35(21)31-17)30-24(36)15-7-8-28-19(27)11-15/h1-8,11,13H,9-10,12H2,(H,30,36)(H,37,38)
• InChIKey: GEKPFKRRQUFGHI-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 130.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.68
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 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

The IUPAC name of 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid (CID 118608305) is 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid.

What is the SMILES notation for 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

The canonical SMILES for 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is O=C(Nc1cn2nc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(=O)O)CC4)ccc2n1)c1ccnc(F)c1.

What is the InChIKey of 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

The InChIKey is GEKPFKRRQUFGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N8O3/c26-16-3-1-14(2-4-16)23-22(18-12-33(25(37)38)9-10-34(18)32-23)17-5-6-21-29-20(13-35(21)31-17)30-24(36)15-7-8-28-19(27)11-15/h1-8,11,13H,9-10,12H2,(H,30,36)(H,37,38).

What are the key properties of 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid?

2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid has a molecular weight of 516.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-3-[2-[(2-fluoropyridine-4-carbonyl)amino]imidazo[1,2-b]pyridazin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid is sourced from PubChem (CID 118608305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).