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

C24H26F9N3O7S — CID 155824894

IUPAC(7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-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.c1cncc(CO[C@H]2C[C@@H]3CN(Cc4ccsc4)CCN3C2)c1
InChIInChI=1S/C18H23N3OS.3C2HF3O2/c1-2-15(9-19-4-1)13-22-18-8-17-11-20(5-6-21(17)12-18)10-16-3-7-23-14-16;3*3-2(4,5)1(6)7/h1-4,7,9,14,17-18H,5-6,8,10-13H2;3*(H,6,7)/t17-,18+;;;/m1.../s1
InChIKeyKNJORTUNSHBLML-WOOBXXRVSA-N
MW671.54 g/mol
LogP4.52
Rot. Bonds5

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

(7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155824894) has the molecular formula C24H26F9N3O7S and a molecular weight of 671.54 g/mol. Its IUPAC name is (7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-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-3-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155824894
Molecular FormulaC24H26F9N3O7S
Molecular Weight671.54 g/mol
Exact Mass671.13
IUPAC Name(7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-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.c1cncc(CO[C@H]2C[C@@H]3CN(Cc4ccsc4)CCN3C2)c1
InChIInChI=1S/C18H23N3OS.3C2HF3O2/c1-2-15(9-19-4-1)13-22-18-8-17-11-20(5-6-21(17)12-18)10-16-3-7-23-14-16;3*3-2(4,5)1(6)7/h1-4,7,9,14,17-18H,5-6,8,10-13H2;3*(H,6,7)/t17-,18+;;;/m1.../s1
InChIKeyKNJORTUNSHBLML-WOOBXXRVSA-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-3-ylmethoxy)-2-(thiophen-3-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-3-ylmethoxy)-2-(thiophen-3-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-3-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 155824894) is (7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-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-3-ylmethoxy)-2-(thiophen-3-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-3-ylmethoxy)-2-(thiophen-3-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.c1cncc(CO[C@H]2C[C@@H]3CN(Cc4ccsc4)CCN3C2)c1.
What is the InChIKey of (7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KNJORTUNSHBLML-WOOBXXRVSA-N. The full InChI is InChI=1S/C18H23N3OS.3C2HF3O2/c1-2-15(9-19-4-1)13-22-18-8-17-11-20(5-6-21(17)12-18)10-16-3-7-23-14-16;3*3-2(4,5)1(6)7/h1-4,7,9,14,17-18H,5-6,8,10-13H2;3*(H,6,7)/t17-,18+;;;/m1.../s1.
What are the key properties of (7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
(7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-3-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-3-ylmethoxy)-2-(thiophen-3-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 155824894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).