1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)

C27H30F10N4O6 — CID 118747015

IUPAC1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN4.3C2HF3O2/c1-24-11-12-26-19(17-3-2-4-18(22)13-17)14-23-20(26)21(24)7-9-25(10-8-21)15-16-5-6-16;3*3-2(4,5)1(6)7/h2-4,13-14,16H,5-12,15H2,1H3;3*(H,6,7)
InChIKeyCXKHPYSUTKPMHE-UHFFFAOYSA-N
MW696.54 g/mol
LogP5.24
Rot. Bonds3

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

1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747015) has the molecular formula C27H30F10N4O6 and a molecular weight of 696.54 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
PubChem CID118747015
Molecular FormulaC27H30F10N4O6
Molecular Weight696.54 g/mol
Exact Mass696.20
IUPAC Name1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
SMILESCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(CC1CC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN4.3C2HF3O2/c1-24-11-12-26-19(17-3-2-4-18(22)13-17)14-23-20(26)21(24)7-9-25(10-8-21)15-16-5-6-16;3*3-2(4,5)1(6)7/h2-4,13-14,16H,5-12,15H2,1H3;3*(H,6,7)
InChIKeyCXKHPYSUTKPMHE-UHFFFAOYSA-N
XLogP5.24
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.54
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[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 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) (CID 118747015) is 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is CN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(CC1CC1)CC2.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'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CXKHPYSUTKPMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4.3C2HF3O2/c1-24-11-12-26-19(17-3-2-4-18(22)13-17)14-23-20(26)21(24)7-9-25(10-8-21)15-16-5-6-16;3*3-2(4,5)1(6)7/h2-4,13-14,16H,5-12,15H2,1H3;3*(H,6,7).
What are the key properties of 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)?
1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) has a molecular weight of 696.54 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).