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

C17H18F4N6O3 — CID 171692442

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;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN6O.C2HF3O2/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;3-2(4,5)1(6)7/h4-7,10,12-13H,1-3,8-9H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyCUWZYVMBODFYSC-JHEYCYPBSA-N
MW430.36 g/mol
LogP1.38
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171692442) has the molecular formula C17H18F4N6O3 and a molecular weight of 430.36 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;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;2,2,2-trifluoroacetic acid
PubChem CID171692442
Molecular FormulaC17H18F4N6O3
Molecular Weight430.36 g/mol
Exact Mass430.14
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;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17FN6O.C2HF3O2/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;3-2(4,5)1(6)7/h4-7,10,12-13H,1-3,8-9H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyCUWZYVMBODFYSC-JHEYCYPBSA-N
XLogP1.38
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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;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;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;2,2,2-trifluoroacetic acid (CID 171692442) 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;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;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;2,2,2-trifluoroacetic acid is Fc1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1.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;2,2,2-trifluoroacetic acid?
The InChIKey is CUWZYVMBODFYSC-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H17FN6O.C2HF3O2/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;3-2(4,5)1(6)7/h4-7,10,12-13H,1-3,8-9H2;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 430.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).