1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C23H28F3N3O2S — CID 177365913

IUPAC1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC/N=S(\C)NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C23H28F3N3O2S/c1-23(2,31)22(30)29-9-8-19(28-32(4)27-3)20(29)12-14-6-5-7-18(21(14)26)15-10-16(24)13-17(25)11-15/h5-7,10-11,13,19-20,31H,8-9,12H2,1-4H3,(H,27,28)
InChIKeyONASYLBYDXSUIL-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.62
Rot. Bonds6

About 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 177365913) has the molecular formula C23H28F3N3O2S and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID177365913
Molecular FormulaC23H28F3N3O2S
Molecular Weight467.56 g/mol
Exact Mass467.19
IUPAC Name1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC/N=S(\C)NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C23H28F3N3O2S/c1-23(2,31)22(30)29-9-8-19(28-32(4)27-3)20(29)12-14-6-5-7-18(21(14)26)15-10-16(24)13-17(25)11-15/h5-7,10-11,13,19-20,31H,8-9,12H2,1-4H3,(H,27,28)
InChIKeyONASYLBYDXSUIL-UHFFFAOYSA-N
XLogP3.62
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 177365913) is 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is C/N=S(\C)NC1CCN(C(=O)C(C)(C)O)C1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is ONASYLBYDXSUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2S/c1-23(2,31)22(30)29-9-8-19(28-32(4)27-3)20(29)12-14-6-5-7-18(21(14)26)15-10-16(24)13-17(25)11-15/h5-7,10-11,13,19-20,31H,8-9,12H2,1-4H3,(H,27,28).
What are the key properties of 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 467.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 177365913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).