1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium

C47H53Cl2F6N12O4Si+ — CID 159896730

IUPAC1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium
SMILESC[Si](C)(C)C=[N+]=N.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(-c3[nH]ncc3Cl)n12.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12
InChIInChI=1S/C22H22ClF3N6O2.C21H20ClF3N4O2.C4H11N2Si/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;22-8-7-15-13-27-20-19(26-9-3-11-31-18-4-1-2-10-30-18)28-16-12-14(21(23,24)25)5-6-17(16)29(15)20;1-7(2,3)4-6-5/h5-6,10-12,18H,1-4,7-9H2,(H,27,30)(H,29,31);5-6,12-13,18H,1-4,9-11H2,(H,26,28);4-5H,1-3H3/q;;+1
InChIKeyBBRLYHAHZCFCHH-UHFFFAOYSA-N
MW1063.00 g/mol
LogP11.26
Rot. Bonds14

About 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium

1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium (PubChem CID 159896730) has the molecular formula C47H53Cl2F6N12O4Si+ and a molecular weight of 1063.00 g/mol. Its IUPAC name is 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium.

Molecular Properties

Compound Name1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium
PubChem CID159896730
Molecular FormulaC47H53Cl2F6N12O4Si+
Molecular Weight1063.00 g/mol
Exact Mass1061.34
IUPAC Name1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium
SMILESC[Si](C)(C)C=[N+]=N.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(-c3[nH]ncc3Cl)n12.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12
InChIInChI=1S/C22H22ClF3N6O2.C21H20ClF3N4O2.C4H11N2Si/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;22-8-7-15-13-27-20-19(26-9-3-11-31-18-4-1-2-10-30-18)28-16-12-14(21(23,24)25)5-6-17(16)29(15)20;1-7(2,3)4-6-5/h5-6,10-12,18H,1-4,7-9H2,(H,27,30)(H,29,31);5-6,12-13,18H,1-4,9-11H2,(H,26,28);4-5H,1-3H3/q;;+1
InChIKeyBBRLYHAHZCFCHH-UHFFFAOYSA-N
XLogP11.26
TPSA187.99 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.00
LogP ≤ 511.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium with MolForge

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Related Compounds

1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
CID 59333309
1-(3-tert-butyl-1H-pyrazol-5-yl)-N-[3-(tetrahydro-2H-pyran-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
CID 59333316
1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;4,4-dimethyl-1-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]pent-1-yn-3-one;ethanol
CID 158425331
1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol
CID 159031387
3-[[1-(5-methyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 159305337
3-[[1-(4-methyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-[4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 160696308
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
1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 161609720

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium?
The IUPAC name of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium (CID 159896730) is 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium.
What is the SMILES notation for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium?
The canonical SMILES for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium is C[Si](C)(C)C=[N+]=N.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(-c3[nH]ncc3Cl)n12.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12.
What is the InChIKey of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium?
The InChIKey is BBRLYHAHZCFCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O2.C21H20ClF3N4O2.C4H11N2Si/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;22-8-7-15-13-27-20-19(26-9-3-11-31-18-4-1-2-10-30-18)28-16-12-14(21(23,24)25)5-6-17(16)29(15)20;1-7(2,3)4-6-5/h5-6,10-12,18H,1-4,7-9H2,(H,27,30)(H,29,31);5-6,12-13,18H,1-4,9-11H2,(H,26,28);4-5H,1-3H3/q;;+1.
What are the key properties of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium?
1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium has a molecular weight of 1063.00 g/mol, XLogP of 11.26, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;1-(4-chloro-1H-pyrazol-5-yl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;imino(trimethylsilylmethylidene)azanium is sourced from PubChem (CID 159896730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).