(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide

C21H23F4N3O3S — CID 154617426

IUPAC(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1C[C@H](F)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1F
InChIInChI=1S/C21H23F4N3O3S/c1-27(2)21(29)28-11-16(23)20(26-32(3,30)31)17(28)10-12-6-4-7-13(18(12)24)14-8-5-9-15(22)19(14)25/h4-9,16-17,20,26H,10-11H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyTVEPYFBYMCUKFA-ZWOKBUDYSA-N
MW473.49 g/mol
LogP2.94
Rot. Bonds5

About (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide

(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 154617426) has the molecular formula C21H23F4N3O3S and a molecular weight of 473.49 g/mol. Its IUPAC name is (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID154617426
Molecular FormulaC21H23F4N3O3S
Molecular Weight473.49 g/mol
Exact Mass473.14
IUPAC Name(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCN(C)C(=O)N1C[C@H](F)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1F
InChIInChI=1S/C21H23F4N3O3S/c1-27(2)21(29)28-11-16(23)20(26-32(3,30)31)17(28)10-12-6-4-7-13(18(12)24)14-8-5-9-15(22)19(14)25/h4-9,16-17,20,26H,10-11H2,1-3H3/t16-,17-,20-/m0/s1
InChIKeyTVEPYFBYMCUKFA-ZWOKBUDYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(3S,4S)-3-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-hydroxy-2-methylpropanoyl)-2-azabicyclo[3.1.1]heptan-4-yl]methanesulfonamide
CID 171803083
2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride
CID 155026256
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
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617576
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154616967
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
N-[(6S,7S)-6-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-5-(oxetane-2-carbonyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036590
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
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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide (CID 154617426) is (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide is CN(C)C(=O)N1C[C@H](F)[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2cccc(F)c2F)c1F.
What is the InChIKey of (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is TVEPYFBYMCUKFA-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H23F4N3O3S/c1-27(2)21(29)28-11-16(23)20(26-32(3,30)31)17(28)10-12-6-4-7-13(18(12)24)14-8-5-9-15(22)19(14)25/h4-9,16-17,20,26H,10-11H2,1-3H3/t16-,17-,20-/m0/s1.
What are the key properties of (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 473.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 154617426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).