ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C39H40F6N10O4Si — CID 158185220

About ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158185220) has the molecular formula C39H40F6N10O4Si and a molecular weight of 854.89 g/mol. Its IUPAC name is ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• PubChem CID: 158185220
• Molecular Formula: C39H40F6N10O4Si
• Molecular Weight: 854.89 g/mol
• Exact Mass: 854.29
• IUPAC Name: ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• SMILES: CCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.C[Si](C)(C)C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12
• InChI: InChI=1S/C20H19F3N6O3.C19H21F3N4OSi/c1-2-32-19(31)14-9-13(27-28-14)16-10-25-18-17(24-6-3-7-30)26-12-8-11(20(21,22)23)4-5-15(12)29(16)18;1-28(2,3)10-7-14-12-24-18-17(23-8-4-9-27)25-15-11-13(19(20,21)22)5-6-16(15)26(14)18/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28);5-6,11-12,27H,4,8-9H2,1-3H3,(H,23,25)
• InChIKey: FZBIXCMYFQCRTP-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 179.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.89
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The IUPAC name of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158185220) is ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

What is the SMILES notation for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The canonical SMILES for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is CCOC(=O)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.C[Si](C)(C)C#Cc1cnc2c(NCCCO)nc3cc(C(F)(F)F)ccc3n12.

What is the InChIKey of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The InChIKey is FZBIXCMYFQCRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3.C19H21F3N4OSi/c1-2-32-19(31)14-9-13(27-28-14)16-10-25-18-17(24-6-3-7-30)26-12-8-11(20(21,22)23)4-5-15(12)29(16)18;1-28(2,3)10-7-14-12-24-18-17(23-8-4-9-27)25-15-11-13(19(20,21)22)5-6-16(15)26(14)18/h4-5,8-10,30H,2-3,6-7H2,1H3,(H,24,26)(H,27,28);5-6,11-12,27H,4,8-9H2,1-3H3,(H,23,25).

What are the key properties of ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 854.89 g/mol, XLogP of 7.19, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1H-pyrazole-5-carboxylate;3-[[7-(trifluoromethyl)-1-(2-trimethylsilylethynyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158185220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).