3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol

C20H15F3N4O — CID 91347547

IUPAC3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol
SMILESC#Cc1cnc2c(-c3cc[nH]c3CCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C20H15F3N4O/c1-2-13-11-25-19-18(14-7-8-24-15(14)4-3-9-28)26-16-10-12(20(21,22)23)5-6-17(16)27(13)19/h1,5-8,10-11,24,28H,3-4,9H2
InChIKeySVUFDKOABLMXAR-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.80
Rot. Bonds4

About 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol

3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol (PubChem CID 91347547) has the molecular formula C20H15F3N4O and a molecular weight of 384.36 g/mol. Its IUPAC name is 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol
PubChem CID91347547
Molecular FormulaC20H15F3N4O
Molecular Weight384.36 g/mol
Exact Mass384.12
IUPAC Name3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol
SMILESC#Cc1cnc2c(-c3cc[nH]c3CCCO)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C20H15F3N4O/c1-2-13-11-25-19-18(14-7-8-24-15(14)4-3-9-28)26-16-10-12(20(21,22)23)5-6-17(16)27(13)19/h1,5-8,10-11,24,28H,3-4,9H2
InChIKeySVUFDKOABLMXAR-UHFFFAOYSA-N
XLogP3.80
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333283
CID 89240854
CID 89240854
5-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one
CID 25120879
3-[[1-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 25070424
morpholine;3-[[1-phenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 68723770
1-prop-2-ynyl-5-(trifluoromethyl)benzimidazole
CID 134298689
[4-(2-methylpropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]methanol
CID 141071245
1-bromo-4-chloro-7-(trifluoromethyl)imidazo[1,2-a]quinoxaline
CID 59333286
3-[1-[3-(dibutylamino)propyl]-5-(trifluoromethyl)benzimidazol-2-yl]propan-1-ol
CID 46309614
3-[2-(aminomethyl)-5-(trifluoromethyl)benzimidazol-1-yl]propan-1-ol
CID 46308496
3-[[1-[5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 59333360
3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylpropan-1-ol
CID 84617340

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol?
The IUPAC name of 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol (CID 91347547) is 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol.
What is the SMILES notation for 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol?
The canonical SMILES for 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol is C#Cc1cnc2c(-c3cc[nH]c3CCCO)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol?
The InChIKey is SVUFDKOABLMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O/c1-2-13-11-25-19-18(14-7-8-24-15(14)4-3-9-28)26-16-10-12(20(21,22)23)5-6-17(16)27(13)19/h1,5-8,10-11,24,28H,3-4,9H2.
What are the key properties of 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol?
3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol has a molecular weight of 384.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]-1H-pyrrol-2-yl]propan-1-ol is sourced from PubChem (CID 91347547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).