(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone

C24H27F4N3O3S — CID 177365923

IUPAC(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)C2(O)CC([2H])([2H])C2)[C@H]1Cc1cccc(-c2cccc(C)c2)c1F)C(F)(F)F
InChIInChI=1S/C24H27F4N3O3S/c1-15-5-2-6-16(13-15)18-8-3-7-17(21(18)25)14-20-19(30-35(29,34)24(26,27)28)9-12-31(20)22(32)23(33)10-4-11-23/h2-3,5-8,13,19-20,33H,4,9-12,14H2,1H3,(H2,29,30,34)/t19-,20-,35?/m0/s1/i4D2
InChIKeyQUULEHCOVHNNPC-VSOJSBHOSA-N
MW515.57 g/mol
LogP4.30
Rot. Bonds6

About (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone

(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 177365923) has the molecular formula C24H27F4N3O3S and a molecular weight of 515.57 g/mol. Its IUPAC name is (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
PubChem CID177365923
Molecular FormulaC24H27F4N3O3S
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone
SMILES[H]N=S(=O)(N[C@H]1CCN(C(=O)C2(O)CC([2H])([2H])C2)[C@H]1Cc1cccc(-c2cccc(C)c2)c1F)C(F)(F)F
InChIInChI=1S/C24H27F4N3O3S/c1-15-5-2-6-16(13-15)18-8-3-7-17(21(18)25)14-20-19(30-35(29,34)24(26,27)28)9-12-31(20)22(32)23(33)10-4-11-23/h2-3,5-8,13,19-20,33H,4,9-12,14H2,1H3,(H2,29,30,34)/t19-,20-,35?/m0/s1/i4D2
InChIKeyQUULEHCOVHNNPC-VSOJSBHOSA-N
XLogP4.30
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-2-[[3-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365839
[(2S,3S)-2-[[3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-(1-hydroxycyclobutyl)methanone
CID 177365969
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
tert-butyl (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[[(1-fluorocyclopropyl)sulfonimidoyl]amino]pyrrolidine-1-carboxylate
CID 177365862
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)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365740
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137461952
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)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531

Frequently Asked Questions

What is the IUPAC name of (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone (CID 177365923) is (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone is [H]N=S(=O)(N[C@H]1CCN(C(=O)C2(O)CC([2H])([2H])C2)[C@H]1Cc1cccc(-c2cccc(C)c2)c1F)C(F)(F)F.
What is the InChIKey of (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone?
The InChIKey is QUULEHCOVHNNPC-VSOJSBHOSA-N. The full InChI is InChI=1S/C24H27F4N3O3S/c1-15-5-2-6-16(13-15)18-8-3-7-17(21(18)25)14-20-19(30-35(29,34)24(26,27)28)9-12-31(20)22(32)23(33)10-4-11-23/h2-3,5-8,13,19-20,33H,4,9-12,14H2,1H3,(H2,29,30,34)/t19-,20-,35?/m0/s1/i4D2.
What are the key properties of (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone?
(3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 515.57 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dideuterio-1-hydroxycyclobutyl)-[(2S,3S)-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 177365923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).