3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

C23H29F9N6O6 — CID 155852878

IUPAC3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCc1cnc2n1CCN(C)C21CCN(Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.3C2HF3O2/c1-14-10-18-16-17(20(2)8-9-23(14)16)4-6-22(7-5-17)13-15-11-19-21(3)12-15;3*3-2(4,5)1(6)7/h10-12H,4-9,13H2,1-3H3;3*(H,6,7)
InChIKeyKKTOULAWXMLVFB-UHFFFAOYSA-N
MW656.50 g/mol
LogP3.26
Rot. Bonds2

About 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852878) has the molecular formula C23H29F9N6O6 and a molecular weight of 656.50 g/mol. Its IUPAC name is 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID155852878
Molecular FormulaC23H29F9N6O6
Molecular Weight656.50 g/mol
Exact Mass656.20
IUPAC Name3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCc1cnc2n1CCN(C)C21CCN(Cc2cnn(C)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N6.3C2HF3O2/c1-14-10-18-16-17(20(2)8-9-23(14)16)4-6-22(7-5-17)13-15-11-19-21(3)12-15;3*3-2(4,5)1(6)7/h10-12H,4-9,13H2,1-3H3;3*(H,6,7)
InChIKeyKKTOULAWXMLVFB-UHFFFAOYSA-N
XLogP3.26
TPSA154.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.50
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 155852878) is 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is Cc1cnc2n1CCN(C)C21CCN(Cc2cnn(C)c2)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 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KKTOULAWXMLVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.3C2HF3O2/c1-14-10-18-16-17(20(2)8-9-23(14)16)4-6-22(7-5-17)13-15-11-19-21(3)12-15;3*3-2(4,5)1(6)7/h10-12H,4-9,13H2,1-3H3;3*(H,6,7).
What are the key properties of 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 656.50 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).