3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C20H19F3N6O — CID 25120171

IUPAC3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)c(CNc3ccccn3)cc2n2ccnc12
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)14-11-15-16(10-13(14)12-27-17-4-1-2-5-24-17)29-8-7-26-19(29)18(28-15)25-6-3-9-30/h1-2,4-5,7-8,10-11,30H,3,6,9,12H2,(H,24,27)(H,25,28)
InChIKeyUAWRIFNMXONCOI-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.70
Rot. Bonds7

About 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25120171) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25120171
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)c(CNc3ccccn3)cc2n2ccnc12
InChIInChI=1S/C20H19F3N6O/c21-20(22,23)14-11-15-16(10-13(14)12-27-17-4-1-2-5-24-17)29-8-7-26-19(29)18(28-15)25-6-3-9-30/h1-2,4-5,7-8,10-11,30H,3,6,9,12H2,(H,24,27)(H,25,28)
InChIKeyUAWRIFNMXONCOI-UHFFFAOYSA-N
XLogP3.70
TPSA87.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25120171) is 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)c(CNc3ccccn3)cc2n2ccnc12.
What is the InChIKey of 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is UAWRIFNMXONCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c21-20(22,23)14-11-15-16(10-13(14)12-27-17-4-1-2-5-24-17)29-8-7-26-19(29)18(28-15)25-6-3-9-30/h1-2,4-5,7-8,10-11,30H,3,6,9,12H2,(H,24,27)(H,25,28).
What are the key properties of 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 416.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[(pyridin-2-ylamino)methyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25120171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).