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

C24H28F9N5O7 — CID 127023776

IUPAC(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.3C2HF3O2/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(9-16(23)11-22)24-14-15-3-2-4-19-10-15;3*3-2(4,5)1(6)7/h2-6,10,16-17H,7-9,11-14H2,1H3;3*(H,6,7)/t16-,17+;;;/m0.../s1
InChIKeyQCWXCGGLTPPZJM-GFHNOKBBSA-N
MW669.50 g/mol
LogP3.19
Rot. Bonds5

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

(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023776) has the molecular formula C24H28F9N5O7 and a molecular weight of 669.50 g/mol. Its IUPAC name is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-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)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023776
Molecular FormulaC24H28F9N5O7
Molecular Weight669.50 g/mol
Exact Mass669.18
IUPAC Name(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N5O.3C2HF3O2/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(9-16(23)11-22)24-14-15-3-2-4-19-10-15;3*3-2(4,5)1(6)7/h2-6,10,16-17H,7-9,11-14H2,1H3;3*(H,6,7)/t16-,17+;;;/m0.../s1
InChIKeyQCWXCGGLTPPZJM-GFHNOKBBSA-N
XLogP3.19
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-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)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-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)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 127023776) is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-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)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-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)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1.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)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is QCWXCGGLTPPZJM-GFHNOKBBSA-N. The full InChI is InChI=1S/C18H25N5O.3C2HF3O2/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(9-16(23)11-22)24-14-15-3-2-4-19-10-15;3*3-2(4,5)1(6)7/h2-6,10,16-17H,7-9,11-14H2,1H3;3*(H,6,7)/t16-,17+;;;/m0.../s1.
What are the key properties of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 669.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).