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

C21H26F4N4O4S — CID 171696973

IUPAC1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)c1ncc(-c3cccc(F)c3)n1CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN4O2S.C2HF3O2/c1-3-27(25,26)23-9-7-19(8-10-23)18-21-14-17(24(18)12-11-22(19)2)15-5-4-6-16(20)13-15;3-2(4,5)1(6)7/h4-6,13-14H,3,7-12H2,1-2H3;(H,6,7)
InChIKeyIEDCAQVZYSGOFN-UHFFFAOYSA-N
MW506.52 g/mol
LogP2.91
Rot. Bonds3

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

1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid (PubChem CID 171696973) has the molecular formula C21H26F4N4O4S and a molecular weight of 506.52 g/mol. Its IUPAC name is 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
PubChem CID171696973
Molecular FormulaC21H26F4N4O4S
Molecular Weight506.52 g/mol
Exact Mass506.16
IUPAC Name1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
SMILESCCS(=O)(=O)N1CCC2(CC1)c1ncc(-c3cccc(F)c3)n1CCN2C.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25FN4O2S.C2HF3O2/c1-3-27(25,26)23-9-7-19(8-10-23)18-21-14-17(24(18)12-11-22(19)2)15-5-4-6-16(20)13-15;3-2(4,5)1(6)7/h4-6,13-14H,3,7-12H2,1-2H3;(H,6,7)
InChIKeyIEDCAQVZYSGOFN-UHFFFAOYSA-N
XLogP2.91
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-fluorophenyl)-N,N,7-trimethylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155825613
3-(3-fluorophenyl)-1'-[(4-fluorophenyl)methyl]-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155838146
3-(3-fluorophenyl)-7-methyl-1'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171695017
7-ethyl-1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155869592
[7-ethyl-3-(3-fluorophenyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869139
[7-ethyl-3-(3-fluorophenyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-(4-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155856979
1-[3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-2-pyridin-2-ylethanone
CID 97440483
3-(3-fluorophenyl)-7-methyl-1'-(1H-pyrazol-4-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 155873723
1'-[(4-fluorophenyl)methyl]-7-methylsulfonyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155825513
3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97440450
1-(7-ethyl-3-phenylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
CID 155857877
1-[1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone
CID 97360967

Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid (CID 171696973) is 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid is CCS(=O)(=O)N1CCC2(CC1)c1ncc(-c3cccc(F)c3)n1CCN2C.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
The InChIKey is IEDCAQVZYSGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S.C2HF3O2/c1-3-27(25,26)23-9-7-19(8-10-23)18-21-14-17(24(18)12-11-22(19)2)15-5-4-6-16(20)13-15;3-2(4,5)1(6)7/h4-6,13-14H,3,7-12H2,1-2H3;(H,6,7).
What are the key properties of 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid?
1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid has a molecular weight of 506.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).