(7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C17H24F6N4O7S — CID 155823725

IUPAC(7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.2C2HF3O2/c1-3-20-12-6-11-7-17(5-4-16(11)8-12)21(18,19)13-9-15(2)10-14-13;2*3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;2*(H,6,7)/t11-,12+;;/m0../s1
InChIKeyWDZCXTUBTZMYGU-UVDYRLMLSA-N
MW542.46 g/mol
LogP1.17
Rot. Bonds4

About (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823725) has the molecular formula C17H24F6N4O7S and a molecular weight of 542.46 g/mol. Its IUPAC name is (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823725
Molecular FormulaC17H24F6N4O7S
Molecular Weight542.46 g/mol
Exact Mass542.13
IUPAC Name(7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O3S.2C2HF3O2/c1-3-20-12-6-11-7-17(5-4-16(11)8-12)21(18,19)13-9-15(2)10-14-13;2*3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;2*(H,6,7)/t11-,12+;;/m0../s1
InChIKeyWDZCXTUBTZMYGU-UVDYRLMLSA-N
XLogP1.17
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155823725) is (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WDZCXTUBTZMYGU-UVDYRLMLSA-N. The full InChI is InChI=1S/C13H22N4O3S.2C2HF3O2/c1-3-20-12-6-11-7-17(5-4-16(11)8-12)21(18,19)13-9-15(2)10-14-13;2*3-2(4,5)1(6)7/h9-12H,3-8H2,1-2H3;2*(H,6,7)/t11-,12+;;/m0../s1.
What are the key properties of (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
(7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.46 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).