1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine

C26H31F3N6O2 — CID 59333316

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine

1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (PubChem CID 59333316) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
• PubChem CID: 59333316
• Molecular Formula: C26H31F3N6O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.25
• IUPAC Name: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
• SMILES: CC(C)(C)c1cc(-c2cnc3c(NCCCOC4CCCCO4)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
• InChI: InChI=1S/C26H31F3N6O2/c1-25(2,3)21-14-18(33-34-21)20-15-31-24-23(30-10-6-12-37-22-7-4-5-11-36-22)32-17-13-16(26(27,28)29)8-9-19(17)35(20)24/h8-9,13-15,22H,4-7,10-12H2,1-3H3,(H,30,32)(H,33,34)
• InChIKey: UCQNRAKQJKTURQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 89.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?

The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (CID 59333316) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.

What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?

The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is CC(C)(C)c1cc(-c2cnc3c(NCCCOC4CCCCO4)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.

What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?

The InChIKey is UCQNRAKQJKTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-25(2,3)21-14-18(33-34-21)20-15-31-24-23(30-10-6-12-37-22-7-4-5-11-36-22)32-17-13-16(26(27,28)29)8-9-19(17)35(20)24/h8-9,13-15,22H,4-7,10-12H2,1-3H3,(H,30,32)(H,33,34).

What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?

1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine has a molecular weight of 516.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is sourced from PubChem (CID 59333316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).