4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline

C18H17F5N6 — CID 143957617

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline
SMILESFc1cc(C(F)(F)C(F)F)cc2c1nc(N1CCN3CCCC3C1)c1ncnn12
InChIInChI=1S/C18H17F5N6/c19-12-6-10(18(22,23)17(20)21)7-13-14(12)26-16(15-24-9-25-29(13)15)28-5-4-27-3-1-2-11(27)8-28/h6-7,9,11,17H,1-5,8H2
InChIKeyYSSNKHLRBGPOLV-UHFFFAOYSA-N
MW412.37 g/mol
LogP3.06
Rot. Bonds3

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline (PubChem CID 143957617) has the molecular formula C18H17F5N6 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline
PubChem CID143957617
Molecular FormulaC18H17F5N6
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline
SMILESFc1cc(C(F)(F)C(F)F)cc2c1nc(N1CCN3CCCC3C1)c1ncnn12
InChIInChI=1S/C18H17F5N6/c19-12-6-10(18(22,23)17(20)21)7-13-14(12)26-16(15-24-9-25-29(13)15)28-5-4-27-3-1-2-11(27)8-28/h6-7,9,11,17H,1-5,8H2
InChIKeyYSSNKHLRBGPOLV-UHFFFAOYSA-N
XLogP3.06
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline (CID 143957617) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline is Fc1cc(C(F)(F)C(F)F)cc2c1nc(N1CCN3CCCC3C1)c1ncnn12.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline?
The InChIKey is YSSNKHLRBGPOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6/c19-12-6-10(18(22,23)17(20)21)7-13-14(12)26-16(15-24-9-25-29(13)15)28-5-4-27-3-1-2-11(27)8-28/h6-7,9,11,17H,1-5,8H2.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline has a molecular weight of 412.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-fluoro-8-(1,1,2,2-tetrafluoroethyl)-[1,2,4]triazolo[1,5-a]quinoxaline is sourced from PubChem (CID 143957617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).