2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)

C25H33F9N4O8 — CID 155848205

About 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)

2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155848205) has the molecular formula C25H33F9N4O8 and a molecular weight of 688.54 g/mol. Its IUPAC name is 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848205
• Molecular Formula: C25H33F9N4O8
• Molecular Weight: 688.54 g/mol
• Exact Mass: 688.22
• IUPAC Name: 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCN1C[C@H]2[C@@H](C1)N(Cc1ccccn1)CC[C@H]2OCC(=O)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N4O2.3C2HF3O2/c1-4-22-12-16-17(13-22)23(11-15-7-5-6-9-20-15)10-8-18(16)25-14-19(24)21(2)3;3*3-2(4,5)1(6)7/h5-7,9,16-18H,4,8,10-14H2,1-3H3;3*(H,6,7)/t16-,17+,18+;;;/m0.../s1
• InChIKey: YFWIMFQPUAMEAA-JWIZQWDQSA-N
• XLogP: 2.98
• TPSA: 160.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid) (CID 155848205) is 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid) is CCN1C[C@H]2[C@@H](C1)N(Cc1ccccn1)CC[C@H]2OCC(=O)N(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YFWIMFQPUAMEAA-JWIZQWDQSA-N. The full InChI is InChI=1S/C19H30N4O2.3C2HF3O2/c1-4-22-12-16-17(13-22)23(11-15-7-5-6-9-20-15)10-8-18(16)25-14-19(24)21(2)3;3*3-2(4,5)1(6)7/h5-7,9,16-18H,4,8,10-14H2,1-3H3;3*(H,6,7)/t16-,17+,18+;;;/m0.../s1.

What are the key properties of 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)?

2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 688.54 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R,4aS,7aS)-6-ethyl-1-(pyridin-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-4-yl]oxy]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).