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

C17H23F3N4O3 — CID 127023071

IUPAC1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-2-3-15(20)19-9-12-4-7-18(10-13(12)11-19)14-8-16-5-6-17-14;3-2(4,5)1(6)7/h5-6,8,12-13H,2-4,7,9-11H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyONWIEWUTJLGQQM-JHEYCYPBSA-N
MW388.39 g/mol
LogP2.19
Rot. Bonds3

About 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;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]butan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127023071) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 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]butan-1-one;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]butan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127023071
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;2,2,2-trifluoroacetic acid
SMILESCCCC(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O.C2HF3O2/c1-2-3-15(20)19-9-12-4-7-18(10-13(12)11-19)14-8-16-5-6-17-14;3-2(4,5)1(6)7/h5-6,8,12-13H,2-4,7,9-11H2,1H3;(H,6,7)/t12-,13+;/m0./s1
InChIKeyONWIEWUTJLGQQM-JHEYCYPBSA-N
XLogP2.19
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;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]butan-1-one;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]butan-1-one;2,2,2-trifluoroacetic acid (CID 127023071) is 1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one;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]butan-1-one;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]butan-1-one;2,2,2-trifluoroacetic acid is CCCC(=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]butan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ONWIEWUTJLGQQM-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H22N4O.C2HF3O2/c1-2-3-15(20)19-9-12-4-7-18(10-13(12)11-19)14-8-16-5-6-17-14;3-2(4,5)1(6)7/h5-6,8,12-13H,2-4,7,9-11H2,1H3;(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]butan-1-one;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]butan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 388.39 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]butan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).