(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C24H26F9N5O7 — CID 127022521

IUPAC(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-14-4-2-5-15(21-14)13-24-17-10-16-11-23(9-8-22(16)12-17)18-19-6-3-7-20-18;3*3-2(4,5)1(6)7/h2-7,16-17H,8-13H2,1H3;3*(H,6,7)/t16-,17+;;;/m0.../s1
InChIKeyXDPRESJVXDKDMP-GFHNOKBBSA-N
MW667.48 g/mol
LogP3.56
Rot. Bonds4

About (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022521) has the molecular formula C24H26F9N5O7 and a molecular weight of 667.48 g/mol. Its IUPAC name is (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022521
Molecular FormulaC24H26F9N5O7
Molecular Weight667.48 g/mol
Exact Mass667.17
IUPAC Name(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O.3C2HF3O2/c1-14-4-2-5-15(21-14)13-24-17-10-16-11-23(9-8-22(16)12-17)18-19-6-3-7-20-18;3*3-2(4,5)1(6)7/h2-7,16-17H,8-13H2,1H3;3*(H,6,7)/t16-,17+;;;/m0.../s1
InChIKeyXDPRESJVXDKDMP-GFHNOKBBSA-N
XLogP3.56
TPSA166.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.48
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 127022521) is (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CO[C@@H]2C[C@H]3CN(c4ncccn4)CCN3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XDPRESJVXDKDMP-GFHNOKBBSA-N. The full InChI is InChI=1S/C18H23N5O.3C2HF3O2/c1-14-4-2-5-15(21-14)13-24-17-10-16-11-23(9-8-22(16)12-17)18-19-6-3-7-20-18;3*3-2(4,5)1(6)7/h2-7,16-17H,8-13H2,1H3;3*(H,6,7)/t16-,17+;;;/m0.../s1.
What are the key properties of (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
(7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 667.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[(6-methyl-2-pyridinyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).