3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C21H23F3N6O — CID 25120880

IUPAC3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESCC(C)(C)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C21H23F3N6O/c1-20(2,3)17-10-14(28-29-17)16-11-26-19-18(25-7-4-8-31)27-13-9-12(21(22,23)24)5-6-15(13)30(16)19/h5-6,9-11,31H,4,7-8H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyAEJXIEMTKCUOTD-UHFFFAOYSA-N
MW432.45 g/mol
LogP4.38
Rot. Bonds5

About 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25120880) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25120880
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESCC(C)(C)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1
InChIInChI=1S/C21H23F3N6O/c1-20(2,3)17-10-14(28-29-17)16-11-26-19-18(25-7-4-8-31)27-13-9-12(21(22,23)24)5-6-15(13)30(16)19/h5-6,9-11,31H,4,7-8H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyAEJXIEMTKCUOTD-UHFFFAOYSA-N
XLogP4.38
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]piperidin-4-ol
CID 59473526
2-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethanol
CID 59473598
2-(((5-(3-(1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)-4-methylpyridin-3-yl)methyl)amino)ethan-1-ol
CID 135433080
1-[3-[7-[1-(2-Hydroxyethyl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321069
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1-methylbenzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 122178559
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-methylbenzimidazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 122178560
1-[2-(4-fluorophenyl)-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 155517835
2-[[7-[(4-imidazol-1-ylphenyl)methylamino]-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl]ethanol
CID 168271282
1-[[3-propan-2-yl-7-[(4-pyrazol-1-ylphenyl)methylamino]-2H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]propan-2-ol
CID 168272136
1-[3-[7-[1-(1-Hydroxy-2-methylpropan-2-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68163020
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(3-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
CID 86729304
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[5-(1-methylbenzimidazol-5-yl)-1H-pyrazol-3-yl]amino]propan-2-ol
CID 90241907

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25120880) is 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is CC(C)(C)c1cc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)n[nH]1.
What is the InChIKey of 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is AEJXIEMTKCUOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-20(2,3)17-10-14(28-29-17)16-11-26-19-18(25-7-4-8-31)27-13-9-12(21(22,23)24)5-6-15(13)30(16)19/h5-6,9-11,31H,4,7-8H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 432.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-tert-butyl-1H-pyrazol-3-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25120880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).