(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide

C21H24F3N3OS — CID 155044713

IUPAC(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCCSN[C@H]1[C@@H](F)CN(C(=O)NC)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C21H24F3N3OS/c1-3-29-26-20-17(23)12-27(21(28)25-2)18(20)11-14-7-5-9-16(19(14)24)13-6-4-8-15(22)10-13/h4-10,17-18,20,26H,3,11-12H2,1-2H3,(H,25,28)/t17-,18-,20-/m0/s1
InChIKeyBMKDERRKAHUVAL-BJLQDIEVSA-N
MW423.50 g/mol
LogP4.16
Rot. Bonds6

About (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide

(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide (PubChem CID 155044713) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
PubChem CID155044713
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
SMILESCCSN[C@H]1[C@@H](F)CN(C(=O)NC)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C21H24F3N3OS/c1-3-29-26-20-17(23)12-27(21(28)25-2)18(20)11-14-7-5-9-16(19(14)24)13-6-4-8-15(22)10-13/h4-10,17-18,20,26H,3,11-12H2,1-2H3,(H,25,28)/t17-,18-,20-/m0/s1
InChIKeyBMKDERRKAHUVAL-BJLQDIEVSA-N
XLogP4.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
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
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
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
benzyl (2S,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617474
[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 155044714
N-[(2S,3R,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 154665160
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
(2S,3R)-4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-N,3-dimethylpyrrolidine-1-carboxamide
CID 155044435
N-[(2S,3S)-1-(azetidine-1-carbonyl)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137461531
N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide
CID 155044759

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide (CID 155044713) is (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide is CCSN[C@H]1[C@@H](F)CN(C(=O)NC)[C@H]1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
The InChIKey is BMKDERRKAHUVAL-BJLQDIEVSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-3-29-26-20-17(23)12-27(21(28)25-2)18(20)11-14-7-5-9-16(19(14)24)13-6-4-8-15(22)10-13/h4-10,17-18,20,26H,3,11-12H2,1-2H3,(H,25,28)/t17-,18-,20-/m0/s1.
What are the key properties of (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide?
(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 155044713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).