tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate

C25H29F4N3O3S — CID 177365862

IUPACtert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C1(F)CC1
InChIInChI=1S/C25H29F4N3O3S/c1-24(2,3)35-23(33)32-10-7-20(31-36(30,34)25(29)8-9-25)21(32)13-15-5-4-6-19(22(15)28)16-11-17(26)14-18(27)12-16/h4-6,11-12,14,20-21H,7-10,13H2,1-3H3,(H2,30,31,34)/t20-,21-,36?/m0/s1
InChIKeyVKNSSYLJOTZALF-PTRIBTCBSA-N
MW527.58 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 177365862) has the molecular formula C25H29F4N3O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
PubChem CID177365862
Molecular FormulaC25H29F4N3O3S
Molecular Weight527.58 g/mol
Exact Mass527.19
IUPAC Nametert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C1(F)CC1
InChIInChI=1S/C25H29F4N3O3S/c1-24(2,3)35-23(33)32-10-7-20(31-36(30,34)25(29)8-9-25)21(32)13-15-5-4-6-19(22(15)28)16-11-17(26)14-18(27)12-16/h4-6,11-12,14,20-21H,7-10,13H2,1-3H3,(H2,30,31,34)/t20-,21-,36?/m0/s1
InChIKeyVKNSSYLJOTZALF-PTRIBTCBSA-N
XLogP5.70
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate
CID 177365949
(2R)-1-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 177365943
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;methane
CID 172875778
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461230
tert-butyl (3S,4S)-3-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-(methanesulfonamido)-2-azabicyclo[3.1.1]heptane-2-carboxylate
CID 171802919
[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
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
(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
CID 177365923
N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate (CID 177365862) is tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate is [H]N=S(=O)(N[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C1(F)CC1.
What is the InChIKey of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is VKNSSYLJOTZALF-PTRIBTCBSA-N. The full InChI is InChI=1S/C25H29F4N3O3S/c1-24(2,3)35-23(33)32-10-7-20(31-36(30,34)25(29)8-9-25)21(32)13-15-5-4-6-19(22(15)28)16-11-17(26)14-18(27)12-16/h4-6,11-12,14,20-21H,7-10,13H2,1-3H3,(H2,30,31,34)/t20-,21-,36?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 527.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177365862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).