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

C24H24F7N3O6 — CID 127023594

IUPAC[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCN2C[C@H](OCc3ccccn3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O2.2C2HF3O2/c21-16-6-4-15(5-7-16)20(25)24-10-9-23-13-19(11-18(23)12-24)26-14-17-3-1-2-8-22-17;2*3-2(4,5)1(6)7/h1-8,18-19H,9-14H2;2*(H,6,7)/t18-,19+;;/m0../s1
InChIKeyOXNPBLIKKVPUTE-DPSPSOFVSA-N
MW583.46 g/mol
LogP3.60
Rot. Bonds4

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

[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023594) has the molecular formula C24H24F7N3O6 and a molecular weight of 583.46 g/mol. Its IUPAC name is [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023594
Molecular FormulaC24H24F7N3O6
Molecular Weight583.46 g/mol
Exact Mass583.16
IUPAC Name[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCN2C[C@H](OCc3ccccn3)C[C@H]2C1
InChIInChI=1S/C20H22FN3O2.2C2HF3O2/c21-16-6-4-15(5-7-16)20(25)24-10-9-23-13-19(11-18(23)12-24)26-14-17-3-1-2-8-22-17;2*3-2(4,5)1(6)7/h1-8,18-19H,9-14H2;2*(H,6,7)/t18-,19+;;/m0../s1
InChIKeyOXNPBLIKKVPUTE-DPSPSOFVSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 127023594) is [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1CCN2C[C@H](OCc3ccccn3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OXNPBLIKKVPUTE-DPSPSOFVSA-N. The full InChI is InChI=1S/C20H22FN3O2.2C2HF3O2/c21-16-6-4-15(5-7-16)20(25)24-10-9-23-13-19(11-18(23)12-24)26-14-17-3-1-2-8-22-17;2*3-2(4,5)1(6)7/h1-8,18-19H,9-14H2;2*(H,6,7)/t18-,19+;;/m0../s1.
What are the key properties of [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).