[2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid

C21H30F3N5O3 — CID 66604142

About [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid

[2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid (PubChem CID 66604142) has the molecular formula C21H30F3N5O3 and a molecular weight of 457.50 g/mol. Its IUPAC name is [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid.

Molecular Properties

• Compound Name: [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid
• PubChem CID: 66604142
• Molecular Formula: C21H30F3N5O3
• Molecular Weight: 457.50 g/mol
• Exact Mass: 457.23
• IUPAC Name: [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid
• SMILES: CC(C)(C)C(C1CCOCC1)N(C(=O)O)c1cc(NC(C)(C)C(F)(F)F)nn2ccnc12
• InChI: InChI=1S/C21H30F3N5O3/c1-19(2,3)16(13-6-10-32-11-7-13)29(18(30)31)14-12-15(26-20(4,5)21(22,23)24)27-28-9-8-25-17(14)28/h8-9,12-13,16H,6-7,10-11H2,1-5H3,(H,26,27)(H,30,31)
• InChIKey: CAKQOVWDFRNLCJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.50
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?

The IUPAC name of [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid (CID 66604142) is [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid.

What is the SMILES notation for [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?

The canonical SMILES for [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid is CC(C)(C)C(C1CCOCC1)N(C(=O)O)c1cc(NC(C)(C)C(F)(F)F)nn2ccnc12.

What is the InChIKey of [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?

The InChIKey is CAKQOVWDFRNLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O3/c1-19(2,3)16(13-6-10-32-11-7-13)29(18(30)31)14-12-15(26-20(4,5)21(22,23)24)27-28-9-8-25-17(14)28/h8-9,12-13,16H,6-7,10-11H2,1-5H3,(H,26,27)(H,30,31).

What are the key properties of [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid?

[2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid has a molecular weight of 457.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethyl-1-(oxan-4-yl)propyl]-[6-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]imidazo[1,2-b]pyridazin-8-yl]carbamic acid is sourced from PubChem (CID 66604142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).