tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate

C27H30F6N4O5S — CID 177365949

IUPACtert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)C2(NC(=O)OC(C)(C)C)COC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C27H30F6N4O5S/c1-25(2,3)42-24(39)35-26(13-41-14-26)23(38)37-8-7-20(36-43(34,40)27(31,32)33)21(37)11-15-5-4-6-19(22(15)30)16-9-17(28)12-18(29)10-16/h4-6,9-10,12,20-21H,7-8,11,13-14H2,1-3H3,(H,35,39)(H2,34,36,40)/t20-,21-,43?/m0/s1
InChIKeyWLRXGOQXWDVMJI-NWIMDLLJSA-N
MW636.62 g/mol
LogP4.65
Rot. Bonds7

About tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate

tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate (PubChem CID 177365949) has the molecular formula C27H30F6N4O5S and a molecular weight of 636.62 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate
PubChem CID177365949
Molecular FormulaC27H30F6N4O5S
Molecular Weight636.62 g/mol
Exact Mass636.18
IUPAC Nametert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)C2(NC(=O)OC(C)(C)C)COC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C(F)(F)F
InChIInChI=1S/C27H30F6N4O5S/c1-25(2,3)42-24(39)35-26(13-41-14-26)23(38)37-8-7-20(36-43(34,40)27(31,32)33)21(37)11-15-5-4-6-19(22(15)30)16-9-17(28)12-18(29)10-16/h4-6,9-10,12,20-21H,7-8,11,13-14H2,1-3H3,(H,35,39)(H2,34,36,40)/t20-,21-,43?/m0/s1
InChIKeyWLRXGOQXWDVMJI-NWIMDLLJSA-N
XLogP4.65
TPSA120.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.62
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate with MolForge

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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 (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
(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
[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
(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-[(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
[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365969
(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate is [H]N=S(=O)(N[C@H]1CCN(C(=O)C2(NC(=O)OC(C)(C)C)COC2)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate?
The InChIKey is WLRXGOQXWDVMJI-NWIMDLLJSA-N. The full InChI is InChI=1S/C27H30F6N4O5S/c1-25(2,3)42-24(39)35-26(13-41-14-26)23(38)37-8-7-20(36-43(34,40)27(31,32)33)21(37)11-15-5-4-6-19(22(15)30)16-9-17(28)12-18(29)10-16/h4-6,9-10,12,20-21H,7-8,11,13-14H2,1-3H3,(H,35,39)(H2,34,36,40)/t20-,21-,43?/m0/s1.
What are the key properties of tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate?
tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate has a molecular weight of 636.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carbonyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 177365949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).