N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane

C23H26F6N4O3S2 — CID 159678466

IUPACN-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane
SMILESC[C@H]1[C@@H](C(=O)Cc2ccc(F)c(C(F)(F)F)c2)CCN1C(=O)C(=O)NC1(C2=CCN=N2)CC(F)(F)C1.S.S
InChIInChI=1S/C23H22F6N4O3.2H2S/c1-12-14(17(34)9-13-2-3-16(24)15(8-13)23(27,28)29)5-7-33(12)20(36)19(35)31-21(10-22(25,26)11-21)18-4-6-30-32-18;;/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,31,35);2*1H2/t12-,14-;;/m0../s1
InChIKeyMUXJCLAWDJNRBT-FORAGAHYSA-N
MW584.61 g/mol
LogP4.05
Rot. Bonds5

About N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane

N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane (PubChem CID 159678466) has the molecular formula C23H26F6N4O3S2 and a molecular weight of 584.61 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane.

Molecular Properties

Compound NameN-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane
PubChem CID159678466
Molecular FormulaC23H26F6N4O3S2
Molecular Weight584.61 g/mol
Exact Mass584.14
IUPAC NameN-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane
SMILESC[C@H]1[C@@H](C(=O)Cc2ccc(F)c(C(F)(F)F)c2)CCN1C(=O)C(=O)NC1(C2=CCN=N2)CC(F)(F)C1.S.S
InChIInChI=1S/C23H22F6N4O3.2H2S/c1-12-14(17(34)9-13-2-3-16(24)15(8-13)23(27,28)29)5-7-33(12)20(36)19(35)31-21(10-22(25,26)11-21)18-4-6-30-32-18;;/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,31,35);2*1H2/t12-,14-;;/m0../s1
InChIKeyMUXJCLAWDJNRBT-FORAGAHYSA-N
XLogP4.05
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane 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

2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxo-N-[1-(3H-pyrazol-5-yl)propyl]acetamide
CID 157230739
tert-butyl (2S)-2-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]azetidine-1-carboxylate
CID 160858869
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl (2S)-2-[[[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]amino]methyl]azetidine-1-carboxylate
CID 155699119
3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-ol
CID 143164725
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
CID 131942096
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperidin-1-amine
CID 83009539
1-[(2S)-azetidin-2-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 162264563
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
4-(bromomethyl)-1-fluoro-2-(trifluoromethyl)benzene;ethane
CID 155731469
1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate
CID 118662251
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498

Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane?
The IUPAC name of N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane (CID 159678466) is N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane.
What is the SMILES notation for N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane?
The canonical SMILES for N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane is C[C@H]1[C@@H](C(=O)Cc2ccc(F)c(C(F)(F)F)c2)CCN1C(=O)C(=O)NC1(C2=CCN=N2)CC(F)(F)C1.S.S.
What is the InChIKey of N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane?
The InChIKey is MUXJCLAWDJNRBT-FORAGAHYSA-N. The full InChI is InChI=1S/C23H22F6N4O3.2H2S/c1-12-14(17(34)9-13-2-3-16(24)15(8-13)23(27,28)29)5-7-33(12)20(36)19(35)31-21(10-22(25,26)11-21)18-4-6-30-32-18;;/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,31,35);2*1H2/t12-,14-;;/m0../s1.
What are the key properties of N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane?
N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane has a molecular weight of 584.61 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-(3H-pyrazol-5-yl)cyclobutyl]-2-[(2S,3S)-3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-2-methylpyrrolidin-1-yl]-2-oxoacetamide;sulfane is sourced from PubChem (CID 159678466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).