1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C39H36Cl2F6N12O3 — CID 160814803

About 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 160814803) has the molecular formula C39H36Cl2F6N12O3 and a molecular weight of 905.69 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• PubChem CID: 160814803
• Molecular Formula: C39H36Cl2F6N12O3
• Molecular Weight: 905.69 g/mol
• Exact Mass: 904.23
• IUPAC Name: 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• SMILES: FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(-c3[nH]ncc3Cl)n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3[nH]ncc3Cl)cnc12
• InChI: InChI=1S/C22H22ClF3N6O2.C17H14ClF3N6O/c23-14-11-29-31-19(14)17-12-28-21-20(27-7-3-9-34-18-4-1-2-8-33-18)30-15-10-13(22(24,25)26)5-6-16(15)32(17)21;18-10-7-24-26-14(10)13-8-23-16-15(22-4-1-5-28)25-11-6-9(17(19,20)21)2-3-12(11)27(13)16/h5-6,10-12,18H,1-4,7-9H2,(H,27,30)(H,29,31);2-3,6-8,28H,1,4-5H2,(H,22,25)(H,24,26)
• InChIKey: SETMIWGZMWCKPX-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 180.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.69
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 160814803) is 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

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

The canonical SMILES for 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(-c3[nH]ncc3Cl)n12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3[nH]ncc3Cl)cnc12.

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

The InChIKey is SETMIWGZMWCKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2.C17H14ClF3N6O/c23-14-11-29-31-19(14)17-12-28-21-20(27-7-3-9-34-18-4-1-2-8-33-18)30-15-10-13(22(24,25)26)5-6-16(15)32(17)21;18-10-7-24-26-14(10)13-8-23-16-15(22-4-1-5-28)25-11-6-9(17(19,20)21)2-3-12(11)27(13)16/h5-6,10-12,18H,1-4,7-9H2,(H,27,30)(H,29,31);2-3,6-8,28H,1,4-5H2,(H,22,25)(H,24,26).

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

1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 905.69 g/mol, XLogP of 9.03, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(4-chloro-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 160814803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).