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

C19H19F7N6O5 — CID 127022680

IUPAC(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN6O.2C2HF3O2/c16-11-4-19-15(20-5-11)22-2-1-21-9-13(3-12(21)8-22)23-14-6-17-10-18-7-14;2*3-2(4,5)1(6)7/h4-7,10,12-13H,1-3,8-9H2;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyPZVDEUQQXXDZAT-CQSOCPNPSA-N
MW544.38 g/mol
LogP2.01
Rot. Bonds3

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

(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022680) has the molecular formula C19H19F7N6O5 and a molecular weight of 544.38 g/mol. Its IUPAC name is (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022680
Molecular FormulaC19H19F7N6O5
Molecular Weight544.38 g/mol
Exact Mass544.13
IUPAC Name(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN6O.2C2HF3O2/c16-11-4-19-15(20-5-11)22-2-1-21-9-13(3-12(21)8-22)23-14-6-17-10-18-7-14;2*3-2(4,5)1(6)7/h4-7,10,12-13H,1-3,8-9H2;2*(H,6,7)/t12-,13+;;/m0../s1
InChIKeyPZVDEUQQXXDZAT-CQSOCPNPSA-N
XLogP2.01
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 127022680) is (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PZVDEUQQXXDZAT-CQSOCPNPSA-N. The full InChI is InChI=1S/C15H17FN6O.2C2HF3O2/c16-11-4-19-15(20-5-11)22-2-1-21-9-13(3-12(21)8-22)23-14-6-17-10-18-7-14;2*3-2(4,5)1(6)7/h4-7,10,12-13H,1-3,8-9H2;2*(H,6,7)/t12-,13+;;/m0../s1.
What are the key properties of (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).