3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]

C21H23FN6O2S — CID 97440450

IUPAC3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
SMILESCS(=O)(=O)N1CCn2c(-c3cccc(F)c3)cnc2C12CCN(c1ncccn1)CC2
InChIInChI=1S/C21H23FN6O2S/c1-31(29,30)28-13-12-27-18(16-4-2-5-17(22)14-16)15-25-19(27)21(28)6-10-26(11-7-21)20-23-8-3-9-24-20/h2-5,8-9,14-15H,6-7,10-13H2,1H3
InChIKeyASECXIIPXSYRBI-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.25
Rot. Bonds3

About 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]

3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine] (PubChem CID 97440450) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine].

Molecular Properties

Compound Name3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
PubChem CID97440450
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC Name3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
SMILESCS(=O)(=O)N1CCn2c(-c3cccc(F)c3)cnc2C12CCN(c1ncccn1)CC2
InChIInChI=1S/C21H23FN6O2S/c1-31(29,30)28-13-12-27-18(16-4-2-5-17(22)14-16)15-25-19(27)21(28)6-10-26(11-7-21)20-23-8-3-9-24-20/h2-5,8-9,14-15H,6-7,10-13H2,1H3
InChIKeyASECXIIPXSYRBI-UHFFFAOYSA-N
XLogP2.25
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1'-ethylsulfonyl-3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];2,2,2-trifluoroacetic acid
CID 171696973
1-[3-(3-fluorophenyl)-7-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]-2-pyridin-2-ylethanone
CID 97440483
7-methylsulfonyl-3-phenyl-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 155837981
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)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]
CID 97409710
3-(3-fluorophenyl)-7-methyl-1'-(1H-pyrazol-4-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 155873723
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
7-ethyl-3-methyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]
CID 97440550
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-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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]?
The IUPAC name of 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine] (CID 97440450) is 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine].
What is the SMILES notation for 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]?
The canonical SMILES for 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine] is CS(=O)(=O)N1CCn2c(-c3cccc(F)c3)cnc2C12CCN(c1ncccn1)CC2.
What is the InChIKey of 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]?
The InChIKey is ASECXIIPXSYRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-31(29,30)28-13-12-27-18(16-4-2-5-17(22)14-16)15-25-19(27)21(28)6-10-26(11-7-21)20-23-8-3-9-24-20/h2-5,8-9,14-15H,6-7,10-13H2,1H3.
What are the key properties of 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]?
3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine] has a molecular weight of 442.52 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-7-methylsulfonyl-1'-pyrimidin-2-ylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine] is sourced from PubChem (CID 97440450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).