2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde

C20H21F3N2OS — CID 154665439

IUPAC2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde
SMILESCCSNC1C(F)CN(C=O)C1Cc1cccc(-c2cc(F)ccc2F)c1
InChIInChI=1S/C20H21F3N2OS/c1-2-27-24-20-18(23)11-25(12-26)19(20)9-13-4-3-5-14(8-13)16-10-15(21)6-7-17(16)22/h3-8,10,12,18-20,24H,2,9,11H2,1H3
InChIKeyDFAVXYURPDOTBN-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.98
Rot. Bonds7

About 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde

2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde (PubChem CID 154665439) has the molecular formula C20H21F3N2OS and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde
PubChem CID154665439
Molecular FormulaC20H21F3N2OS
Molecular Weight394.46 g/mol
Exact Mass394.13
IUPAC Name2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde
SMILESCCSNC1C(F)CN(C=O)C1Cc1cccc(-c2cc(F)ccc2F)c1
InChIInChI=1S/C20H21F3N2OS/c1-2-27-24-20-18(23)11-25(12-26)19(20)9-13-4-3-5-14(8-13)16-10-15(21)6-7-17(16)22/h3-8,10,12,18-20,24H,2,9,11H2,1H3
InChIKeyDFAVXYURPDOTBN-UHFFFAOYSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde 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-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665171
1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 155044737
(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 155044713
4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665226
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617475
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154616997
N-[(2S,3R,4S)-1-(bicyclo[2.2.0]hexane-2-carbonyl)-4-fluoro-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 155040899
1,4-difluoro-2-(3-iodophenyl)benzene
CID 143253816
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
N-[(5R,6S)-5-[[3-(2,5-difluorophenyl)phenyl]methyl]-4-oxo-3-propan-2-yl-5,6,7,8-tetrahydroquinazolin-6-yl]ethanesulfonamide
CID 162345983
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde (CID 154665439) is 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde is CCSNC1C(F)CN(C=O)C1Cc1cccc(-c2cc(F)ccc2F)c1.
What is the InChIKey of 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde?
The InChIKey is DFAVXYURPDOTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS/c1-2-27-24-20-18(23)11-25(12-26)19(20)9-13-4-3-5-14(8-13)16-10-15(21)6-7-17(16)22/h3-8,10,12,18-20,24H,2,9,11H2,1H3.
What are the key properties of 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde?
2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde has a molecular weight of 394.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde is sourced from PubChem (CID 154665439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).