[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C21H21F6N5O6 — CID 127022145

IUPAC[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C17H19N5O2.2C2HF3O2/c23-17(13-2-1-3-18-7-13)22-5-4-21-11-15(6-14(21)10-22)24-16-8-19-12-20-9-16;2*3-2(4,5)1(6)7/h1-3,7-9,12,14-15H,4-6,10-11H2;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyPNXSBLZFYXPUDV-FZMMWMHASA-N
MW553.42 g/mol
LogP2.12
Rot. Bonds3

About [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022145) has the molecular formula C21H21F6N5O6 and a molecular weight of 553.42 g/mol. Its IUPAC name is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022145
Molecular FormulaC21H21F6N5O6
Molecular Weight553.42 g/mol
Exact Mass553.14
IUPAC Name[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1
InChIInChI=1S/C17H19N5O2.2C2HF3O2/c23-17(13-2-1-3-18-7-13)22-5-4-21-11-15(6-14(21)10-22)24-16-8-19-12-20-9-16;2*3-2(4,5)1(6)7/h1-3,7-9,12,14-15H,4-6,10-11H2;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyPNXSBLZFYXPUDV-FZMMWMHASA-N
XLogP2.12
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 127022145) is [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1cccnc1)N1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PNXSBLZFYXPUDV-FZMMWMHASA-N. The full InChI is InChI=1S/C17H19N5O2.2C2HF3O2/c23-17(13-2-1-3-18-7-13)22-5-4-21-11-15(6-14(21)10-22)24-16-8-19-12-20-9-16;2*3-2(4,5)1(6)7/h1-3,7-9,12,14-15H,4-6,10-11H2;2*(H,6,7)/t14-,15+;;/m0../s1.
What are the key properties of [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 553.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).