1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

C23H27F9N4O7 — CID 155825433

IUPAC1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCc1cnc2n1CCN(C)C21CCN(Cc2ccoc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.3C2HF3O2/c1-14-11-18-16-17(19(2)8-9-21(14)16)4-6-20(7-5-17)12-15-3-10-22-13-15;3*3-2(4,5)1(6)7/h3,10-11,13H,4-9,12H2,1-2H3;3*(H,6,7)
InChIKeyGSBRHLLJPIHUEX-UHFFFAOYSA-N
MW642.47 g/mol
LogP4.12
Rot. Bonds2

About 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 155825433) has the molecular formula C23H27F9N4O7 and a molecular weight of 642.47 g/mol. Its IUPAC name is 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID155825433
Molecular FormulaC23H27F9N4O7
Molecular Weight642.47 g/mol
Exact Mass642.17
IUPAC Name1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCc1cnc2n1CCN(C)C21CCN(Cc2ccoc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O.3C2HF3O2/c1-14-11-18-16-17(19(2)8-9-21(14)16)4-6-20(7-5-17)12-15-3-10-22-13-15;3*3-2(4,5)1(6)7/h3,10-11,13H,4-9,12H2,1-2H3;3*(H,6,7)
InChIKeyGSBRHLLJPIHUEX-UHFFFAOYSA-N
XLogP4.12
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.47
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 155825433) is 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is Cc1cnc2n1CCN(C)C21CCN(Cc2ccoc2)CC1.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 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GSBRHLLJPIHUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O.3C2HF3O2/c1-14-11-18-16-17(19(2)8-9-21(14)16)4-6-20(7-5-17)12-15-3-10-22-13-15;3*3-2(4,5)1(6)7/h3,10-11,13H,4-9,12H2,1-2H3;3*(H,6,7).
What are the key properties of 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 642.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(furan-3-ylmethyl)-3,7-dimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).