1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 127023810

IUPAC1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-2-21-11-15(20)19-8-12-3-6-18(9-13(12)10-19)14-7-16-4-5-17-14;3-2(4,5)1(6)7/h4-5,7,12-13H,2-3,6,8-11H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyPJZLNHZZIZQZHL-JHEYCYPBSA-N
MW404.39 g/mol
LogP1.43
Rot. Bonds4

About 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid

1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023810) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID127023810
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-2-21-11-15(20)19-8-12-3-6-18(9-13(12)10-19)14-7-16-4-5-17-14;3-2(4,5)1(6)7/h4-5,7,12-13H,2-3,6,8-11H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyPJZLNHZZIZQZHL-JHEYCYPBSA-N
XLogP1.43
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid (CID 127023810) is 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is CCOCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PJZLNHZZIZQZHL-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-2-21-11-15(20)19-8-12-3-6-18(9-13(12)10-19)14-7-16-4-5-17-14;3-2(4,5)1(6)7/h4-5,7,12-13H,2-3,6,8-11H2,1H3;(H,6,7)/t12-,13+;/m0./s1.
What are the key properties of 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).