1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C23H26F4N2O2S — CID 155044737

IUPAC1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCCSN[C@H]1[C@@H](F)CN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C23H26F4N2O2S/c1-4-32-28-21-18(26)12-29(22(30)23(2,3)31)19(21)10-13-6-5-7-15(20(13)27)16-11-14(24)8-9-17(16)25/h5-9,11,18-19,21,28,31H,4,10,12H2,1-3H3/t18-,19-,21-/m0/s1
InChIKeyITENFAFHBZXTLH-ZJOUEHCJSA-N
MW470.53 g/mol
LogP4.26
Rot. Bonds7

About 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 155044737) has the molecular formula C23H26F4N2O2S and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID155044737
Molecular FormulaC23H26F4N2O2S
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCCSN[C@H]1[C@@H](F)CN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C23H26F4N2O2S/c1-4-32-28-21-18(26)12-29(22(30)23(2,3)31)19(21)10-13-6-5-7-15(20(13)27)16-11-14(24)8-9-17(16)25/h5-9,11,18-19,21,28,31H,4,10,12H2,1-3H3/t18-,19-,21-/m0/s1
InChIKeyITENFAFHBZXTLH-ZJOUEHCJSA-N
XLogP4.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 155044713
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
1-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 155044127
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 154665534
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154616967
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665171
2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde
CID 154665439
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137461952
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665295

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 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) is 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CCSN[C@H]1[C@@H](F)CN(C(=O)C(C)(C)O)[C@H]1Cc1cccc(-c2cc(F)ccc2F)c1F.
What is the InChIKey of 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is ITENFAFHBZXTLH-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H26F4N2O2S/c1-4-32-28-21-18(26)12-29(22(30)23(2,3)31)19(21)10-13-6-5-7-15(20(13)27)16-11-14(24)8-9-17(16)25/h5-9,11,18-19,21,28,31H,4,10,12H2,1-3H3/t18-,19-,21-/m0/s1.
What are the key properties of 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 470.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 155044737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).