N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

C28H26F2N10O2 — CID 76684364

About N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide

N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 76684364) has the molecular formula C28H26F2N10O2 and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• PubChem CID: 76684364
• Molecular Formula: C28H26F2N10O2
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.22
• IUPAC Name: N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide
• SMILES: Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CN)CC1
• InChI: InChI=1S/C28H26F2N10O2/c1-37-28(39-12-10-38(11-13-39)24(41)15-31)25(26(36-37)17-2-4-19(29)5-3-17)20-6-7-23-33-22(16-40(23)35-20)34-27(42)18-8-9-32-21(30)14-18/h2-9,14,16H,10-13,15,31H2,1H3,(H,34,42)
• InChIKey: JYBCVDDGBWTHAA-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 139.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The IUPAC name of N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide (CID 76684364) is N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide.

What is the SMILES notation for N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The canonical SMILES for N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NC(=O)c4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CN)CC1.

What is the InChIKey of N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

The InChIKey is JYBCVDDGBWTHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N10O2/c1-37-28(39-12-10-38(11-13-39)24(41)15-31)25(26(36-37)17-2-4-19(29)5-3-17)20-6-7-23-33-22(16-40(23)35-20)34-27(42)18-8-9-32-21(30)14-18/h2-9,14,16H,10-13,15,31H2,1H3,(H,34,42).

What are the key properties of N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide?

N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 572.58 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[5-[4-(2-aminoacetyl)piperazin-1-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 76684364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).