(7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C24H26F9N3O7S — CID 155827255

IUPAC(7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2C[C@@H]3CN(Cc4cccs4)CCN3C2)nc1
InChIInChI=1S/C18H23N3OS.3C2HF3O2/c1-2-6-19-15(4-1)14-22-17-10-16-11-20(7-8-21(16)12-17)13-18-5-3-9-23-18;3*3-2(4,5)1(6)7/h1-6,9,16-17H,7-8,10-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1
InChIKeyIFJUNCPSOWWBSU-LEEPVOCISA-N
MW671.54 g/mol
LogP4.52
Rot. Bonds5

About (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

(7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155827255) has the molecular formula C24H26F9N3O7S and a molecular weight of 671.54 g/mol. Its IUPAC name is (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155827255
Molecular FormulaC24H26F9N3O7S
Molecular Weight671.54 g/mol
Exact Mass671.13
IUPAC Name(7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2C[C@@H]3CN(Cc4cccs4)CCN3C2)nc1
InChIInChI=1S/C18H23N3OS.3C2HF3O2/c1-2-6-19-15(4-1)14-22-17-10-16-11-20(7-8-21(16)12-17)13-18-5-3-9-23-18;3*3-2(4,5)1(6)7/h1-6,9,16-17H,7-8,10-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1
InChIKeyIFJUNCPSOWWBSU-LEEPVOCISA-N
XLogP4.52
TPSA140.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.54
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 155827255) is (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CO[C@H]2C[C@@H]3CN(Cc4cccs4)CCN3C2)nc1.
What is the InChIKey of (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IFJUNCPSOWWBSU-LEEPVOCISA-N. The full InChI is InChI=1S/C18H23N3OS.3C2HF3O2/c1-2-6-19-15(4-1)14-22-17-10-16-11-20(7-8-21(16)12-17)13-18-5-3-9-23-18;3*3-2(4,5)1(6)7/h1-6,9,16-17H,7-8,10-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1.
What are the key properties of (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
(7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 671.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-7-(pyridin-2-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).