(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine

C19H21F4N3OS — CID 177365727

IUPAC(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine
SMILES[H]N=S(=O)(CC)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2F)NCC1(F)F
InChIInChI=1S/C19H21F4N3OS/c1-2-28(24,27)26-18-16(25-11-19(18,22)23)10-13-6-4-8-15(17(13)21)12-5-3-7-14(20)9-12/h3-9,16,18,25H,2,10-11H2,1H3,(H2,24,26,27)/t16-,18+,28?/m0/s1
InChIKeyMWAZDAJDLBEHRA-ILPKDSHRSA-N
MW415.46 g/mol
LogP3.72
Rot. Bonds6

About (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine

(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 177365727) has the molecular formula C19H21F4N3OS and a molecular weight of 415.46 g/mol. Its IUPAC name is (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID177365727
Molecular FormulaC19H21F4N3OS
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC Name(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine
SMILES[H]N=S(=O)(CC)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2F)NCC1(F)F
InChIInChI=1S/C19H21F4N3OS/c1-2-28(24,27)26-18-16(25-11-19(18,22)23)10-13-6-4-8-15(17(13)21)12-5-3-7-14(20)9-12/h3-9,16,18,25H,2,10-11H2,1H3,(H2,24,26,27)/t16-,18+,28?/m0/s1
InChIKeyMWAZDAJDLBEHRA-ILPKDSHRSA-N
XLogP3.72
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[6-[(2-fluoro-3-phenylphenyl)methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749698
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
CID 171803058
(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365740
N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617031
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531
(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
N-[(2S,3R)-2-[(3-chlorophenyl)methyl]-4,4-difluoropyrrolidin-3-yl]methanesulfonamide
CID 154617084
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-[5-(2,2-dimethylpropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036680
N-[(2S,3R)-1-(cyclobutanecarbonyl)-2-[[3-[3-(difluoromethyl)phenyl]-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154617280
N-[5-(2,2-difluoropropanoyl)-6-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036636

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine (CID 177365727) is (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine is [H]N=S(=O)(CC)N[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3)c2F)NCC1(F)F.
What is the InChIKey of (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is MWAZDAJDLBEHRA-ILPKDSHRSA-N. The full InChI is InChI=1S/C19H21F4N3OS/c1-2-28(24,27)26-18-16(25-11-19(18,22)23)10-13-6-4-8-15(17(13)21)12-5-3-7-14(20)9-12/h3-9,16,18,25H,2,10-11H2,1H3,(H2,24,26,27)/t16-,18+,28?/m0/s1.
What are the key properties of (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine?
(2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 415.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(ethylsulfonimidoyl)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 177365727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).