[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid

C29H28F2N10O3 — CID 90240871

About [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid

[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 90240871) has the molecular formula C29H28F2N10O3 and a molecular weight of 602.61 g/mol. Its IUPAC name is [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 90240871
• Molecular Formula: C29H28F2N10O3
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.23
• IUPAC Name: [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NCc4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)O)CC1
• InChI: InChI=1S/C29H28F2N10O3/c1-38-28(40-12-10-39(11-13-40)25(42)16-34-29(43)44)26(27(37-38)19-2-4-20(30)5-3-19)21-6-7-24-35-23(17-41(24)36-21)33-15-18-8-9-32-22(31)14-18/h2-9,14,17,33-34H,10-13,15-16H2,1H3,(H,43,44)
• InChIKey: IABFFXZNPROQTK-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 145.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
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 [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid (CID 90240871) is [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid is Cn1nc(-c2ccc(F)cc2)c(-c2ccc3nc(NCc4ccnc(F)c4)cn3n2)c1N1CCN(C(=O)CNC(=O)O)CC1.

What is the InChIKey of [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is IABFFXZNPROQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N10O3/c1-38-28(40-12-10-39(11-13-40)25(42)16-34-29(43)44)26(27(37-38)19-2-4-20(30)5-3-19)21-6-7-24-35-23(17-41(24)36-21)33-15-18-8-9-32-22(31)14-18/h2-9,14,17,33-34H,10-13,15-16H2,1H3,(H,43,44).

What are the key properties of [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid?

[2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 602.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-(4-fluorophenyl)-4-[2-[(2-fluoro-4-pyridinyl)methylamino]imidazo[1,2-b]pyridazin-6-yl]-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 90240871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).