4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde

C18H17F3N2OS — CID 154665226

IUPAC4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
SMILESO=CN1CC(F)C(NS)C1Cc1cccc(-c2ccccc2F)c1F
InChIInChI=1S/C18H17F3N2OS/c19-14-7-2-1-5-12(14)13-6-3-4-11(17(13)21)8-16-18(22-25)15(20)9-23(16)10-24/h1-7,10,15-16,18,22,25H,8-9H2
InChIKeyAOHJNSZEQBWSPY-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.16
Rot. Bonds5

About 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde

4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde (PubChem CID 154665226) has the molecular formula C18H17F3N2OS and a molecular weight of 366.41 g/mol. Its IUPAC name is 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
PubChem CID154665226
Molecular FormulaC18H17F3N2OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
SMILESO=CN1CC(F)C(NS)C1Cc1cccc(-c2ccccc2F)c1F
InChIInChI=1S/C18H17F3N2OS/c19-14-7-2-1-5-12(14)13-6-3-4-11(17(13)21)8-16-18(22-25)15(20)9-23(16)10-24/h1-7,10,15-16,18,22,25H,8-9H2
InChIKeyAOHJNSZEQBWSPY-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665171
(2S,3R,4S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(methanesulfonamido)-N,N-dimethylpyrrolidine-1-carboxamide
CID 154617426
2-[[3-(2,5-difluorophenyl)phenyl]methyl]-3-(ethylsulfanylamino)-4-fluoropyrrolidine-1-carbaldehyde
CID 154665439
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)-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)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154616967
[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 154665534
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617576
7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptane-5-carbaldehyde
CID 169173463
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665539
(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)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
The IUPAC name of 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde (CID 154665226) is 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde is O=CN1CC(F)C(NS)C1Cc1cccc(-c2ccccc2F)c1F.
What is the InChIKey of 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
The InChIKey is AOHJNSZEQBWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2OS/c19-14-7-2-1-5-12(14)13-6-3-4-11(17(13)21)8-16-18(22-25)15(20)9-23(16)10-24/h1-7,10,15-16,18,22,25H,8-9H2.
What are the key properties of 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde has a molecular weight of 366.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 154665226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).