1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

C24H24F7N3O6 — CID 127023762

IUPAC1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22FN3O2.2C2HF3O2/c21-15-4-3-6-18(10-15)26-19-12-17-13-24(9-8-23(17)14-19)20(25)11-16-5-1-2-7-22-16;2*3-2(4,5)1(6)7/h1-7,10,17,19H,8-9,11-14H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyAAWCXSLECZSXHC-UKWJXJBFSA-N
MW583.46 g/mol
LogP3.39
Rot. Bonds4

About 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)

1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023762) has the molecular formula C24H24F7N3O6 and a molecular weight of 583.46 g/mol. Its IUPAC name is 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023762
Molecular FormulaC24H24F7N3O6
Molecular Weight583.46 g/mol
Exact Mass583.16
IUPAC Name1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22FN3O2.2C2HF3O2/c21-15-4-3-6-18(10-15)26-19-12-17-13-24(9-8-23(17)14-19)20(25)11-16-5-1-2-7-22-16;2*3-2(4,5)1(6)7/h1-7,10,17,19H,8-9,11-14H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyAAWCXSLECZSXHC-UKWJXJBFSA-N
XLogP3.39
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) (CID 127023762) is 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is O=C(Cc1ccccn1)N1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AAWCXSLECZSXHC-UKWJXJBFSA-N. The full InChI is InChI=1S/C20H22FN3O2.2C2HF3O2/c21-15-4-3-6-18(10-15)26-19-12-17-13-24(9-8-23(17)14-19)20(25)11-16-5-1-2-7-22-16;2*3-2(4,5)1(6)7/h1-7,10,17,19H,8-9,11-14H2;2*(H,6,7)/t17-,19+;;/m0../s1.
What are the key properties of 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-7-(3-fluorophenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-pyridin-2-ylethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).