2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O6 — CID 155827614

About 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827614) has the molecular formula C23H28F6N4O6 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827614
• Molecular Formula: C23H28F6N4O6
• Molecular Weight: 570.49 g/mol
• Exact Mass: 570.19
• IUPAC Name: 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4O2.2C2HF3O2/c1-21(2)19(24)14-25-18-9-17-12-22(6-7-23(17)13-18)11-16-5-3-4-15(8-16)10-20;2*3-2(4,5)1(6)7/h3-5,8,17-18H,6-7,9,11-14H2,1-2H3;2*(H,6,7)/t17-,18+;;/m0../s1
• InChIKey: VYOQOUPKVKVWBB-OAMYOWMRSA-N
• XLogP: 2.19
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155827614) is 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3cccc(C#N)c3)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VYOQOUPKVKVWBB-OAMYOWMRSA-N. The full InChI is InChI=1S/C19H26N4O2.2C2HF3O2/c1-21(2)19(24)14-25-18-9-17-12-22(6-7-23(17)13-18)11-16-5-3-4-15(8-16)10-20;2*3-2(4,5)1(6)7/h3-5,8,17-18H,6-7,9,11-14H2,1-2H3;2*(H,6,7)/t17-,18+;;/m0../s1.

What are the key properties of 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.49 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R,8aS)-2-[(3-cyanophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).