(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine

C25H28F5N3O3S — CID 155044678

IUPAC(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine
SMILESCN(C)S(=O)NC[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)C2(O)CCC2)CC1(F)F
InChIInChI=1S/C25H28F5N3O3S/c1-32(2)37(36)31-13-18-20(33(14-25(18,29)30)23(34)24(35)10-5-11-24)12-15-6-3-7-16(21(15)27)17-8-4-9-19(26)22(17)28/h3-4,6-9,18,20,31,35H,5,10-14H2,1-2H3/t18-,20+,37?/m1/s1
InChIKeyAEWIQUBZJGSQNC-KWBGIIQJSA-N
MW545.57 g/mol
LogP3.42
Rot. Bonds8

About (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine

(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine (PubChem CID 155044678) has the molecular formula C25H28F5N3O3S and a molecular weight of 545.57 g/mol. Its IUPAC name is (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine
PubChem CID155044678
Molecular FormulaC25H28F5N3O3S
Molecular Weight545.57 g/mol
Exact Mass545.18
IUPAC Name(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine
SMILESCN(C)S(=O)NC[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)C2(O)CCC2)CC1(F)F
InChIInChI=1S/C25H28F5N3O3S/c1-32(2)37(36)31-13-18-20(33(14-25(18,29)30)23(34)24(35)10-5-11-24)12-15-6-3-7-16(21(15)27)17-8-4-9-19(26)22(17)28/h3-4,6-9,18,20,31,35H,5,10-14H2,1-2H3/t18-,20+,37?/m1/s1
InChIKeyAEWIQUBZJGSQNC-KWBGIIQJSA-N
XLogP3.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine with MolForge

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Related Compounds

N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617032
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665539
[(2S,3R)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-methylpyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 154665389
N-[(2S,3R)-1-(azetidine-1-carbonyl)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoropyrrolidin-3-yl]ethanesulfonamide
CID 154616987
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665295
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)-4,4-difluoro-2-[[2-fluoro-3-(2,3,4-trifluorophenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfinamide
CID 155044157
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
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 154617426
[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
(2S,3R)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 155044435
(2S,3R)-3-(dimethylsulfamoylamino)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 155025705

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine?
The IUPAC name of (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine (CID 155044678) is (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine.
What is the SMILES notation for (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine?
The canonical SMILES for (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine is CN(C)S(=O)NC[C@@H]1[C@H](Cc2cccc(-c3cccc(F)c3F)c2F)N(C(=O)C2(O)CCC2)CC1(F)F.
What is the InChIKey of (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine?
The InChIKey is AEWIQUBZJGSQNC-KWBGIIQJSA-N. The full InChI is InChI=1S/C25H28F5N3O3S/c1-32(2)37(36)31-13-18-20(33(14-25(18,29)30)23(34)24(35)10-5-11-24)12-15-6-3-7-16(21(15)27)17-8-4-9-19(26)22(17)28/h3-4,6-9,18,20,31,35H,5,10-14H2,1-2H3/t18-,20+,37?/m1/s1.
What are the key properties of (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine?
(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine has a molecular weight of 545.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-3-[(dimethylsulfinamoylamino)methyl]-4,4-difluoro-1-(1-hydroxycyclobutanecarbonyl)pyrrolidine is sourced from PubChem (CID 155044678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).