[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

C25H27F6N3O4S — CID 177365968

IUPAC[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILES[H]N=S(=O)(N[C@H]1[C@@H](F)CN(C(=O)C(C)(C)OC(C)=O)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C25H27F6N3O4S/c1-13-8-16(10-17(26)9-13)18-7-5-6-15(21(18)28)11-20-22(33-39(32,37)25(29,30)31)19(27)12-34(20)23(36)24(3,4)38-14(2)35/h5-10,19-20,22H,11-12H2,1-4H3,(H2,32,33,37)/t19-,20-,22-,39?/m0/s1
InChIKeyMFDRXBXZHIGNNT-NZBPDQSQSA-N
MW579.56 g/mol
LogP4.81
Rot. Bonds7

About [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate

[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 177365968) has the molecular formula C25H27F6N3O4S and a molecular weight of 579.56 g/mol. Its IUPAC name is [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID177365968
Molecular FormulaC25H27F6N3O4S
Molecular Weight579.56 g/mol
Exact Mass579.16
IUPAC Name[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
SMILES[H]N=S(=O)(N[C@H]1[C@@H](F)CN(C(=O)C(C)(C)OC(C)=O)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C25H27F6N3O4S/c1-13-8-16(10-17(26)9-13)18-7-5-6-15(21(18)28)11-20-22(33-39(32,37)25(29,30)31)19(27)12-34(20)23(36)24(3,4)38-14(2)35/h5-10,19-20,22H,11-12H2,1-4H3,(H2,32,33,37)/t19-,20-,22-,39?/m0/s1
InChIKeyMFDRXBXZHIGNNT-NZBPDQSQSA-N
XLogP4.81
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-methyl-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365834
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102
[1-[5-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-2,2-dihydroxy-4-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365905
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365941
[1-[4-amino-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-azabicyclo[3.1.1]heptan-2-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 174301843
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate (CID 177365968) is [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is [H]N=S(=O)(N[C@H]1[C@@H](F)CN(C(=O)C(C)(C)OC(C)=O)[C@H]1Cc1cccc(-c2cc(C)cc(F)c2)c1F)C(F)(F)F.
What is the InChIKey of [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is MFDRXBXZHIGNNT-NZBPDQSQSA-N. The full InChI is InChI=1S/C25H27F6N3O4S/c1-13-8-16(10-17(26)9-13)18-7-5-6-15(21(18)28)11-20-22(33-39(32,37)25(29,30)31)19(27)12-34(20)23(36)24(3,4)38-14(2)35/h5-10,19-20,22H,11-12H2,1-4H3,(H2,32,33,37)/t19-,20-,22-,39?/m0/s1.
What are the key properties of [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 579.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 177365968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).