(7S,8aR)-7-(pyridin-3-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 155823909

About (7S,8aR)-7-(pyridin-3-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-3-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 155823909) 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-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-3-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: 155823909
• Molecular Formula: C24H26F9N3O7S
• Molecular Weight: 671.54 g/mol
• Exact Mass: 671.13
• IUPAC Name: (7S,8aR)-7-(pyridin-3-ylmethoxy)-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
• SMILES: 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(Cc4cccs4)CCN3C2)c1
• InChI: InChI=1S/C18H23N3OS.3C2HF3O2/c1-3-15(10-19-5-1)14-22-17-9-16-11-20(6-7-21(16)12-17)13-18-4-2-8-23-18;3*3-2(4,5)1(6)7/h1-5,8,10,16-17H,6-7,9,11-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1
• InChIKey: GPCDXRJEXBLASV-LEEPVOCISA-N
• XLogP: 4.52
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-7-(pyridin-3-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-3-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 155823909) is (7S,8aR)-7-(pyridin-3-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-3-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-3-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.c1cncc(CO[C@H]2C[C@@H]3CN(Cc4cccs4)CCN3C2)c1.

What is the InChIKey of (7S,8aR)-7-(pyridin-3-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 GPCDXRJEXBLASV-LEEPVOCISA-N. The full InChI is InChI=1S/C18H23N3OS.3C2HF3O2/c1-3-15(10-19-5-1)14-22-17-9-16-11-20(6-7-21(16)12-17)13-18-4-2-8-23-18;3*3-2(4,5)1(6)7/h1-5,8,10,16-17H,6-7,9,11-14H2;3*(H,6,7)/t16-,17+;;;/m1.../s1.

What are the key properties of (7S,8aR)-7-(pyridin-3-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-3-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-3-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 155823909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).