2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde

C18H16F4N2OS — CID 154665171

IUPAC2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
SMILESO=CN1CC(F)C(NS)C1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C18H16F4N2OS/c19-11-4-5-14(20)13(7-11)12-3-1-2-10(17(12)22)6-16-18(23-26)15(21)8-24(16)9-25/h1-5,7,9,15-16,18,23,26H,6,8H2
InChIKeySVAXSSSWZGKGEB-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.30
Rot. Bonds5

About 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde

2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde (PubChem CID 154665171) has the molecular formula C18H16F4N2OS and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
PubChem CID154665171
Molecular FormulaC18H16F4N2OS
Molecular Weight384.40 g/mol
Exact Mass384.09
IUPAC Name2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
SMILESO=CN1CC(F)C(NS)C1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C18H16F4N2OS/c19-11-4-5-14(20)13(7-11)12-3-1-2-10(17(12)22)6-16-18(23-26)15(21)8-24(16)9-25/h1-5,7,9,15-16,18,23,26H,6,8H2
InChIKeySVAXSSSWZGKGEB-UHFFFAOYSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.30
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

4-fluoro-2-[[2-fluoro-3-(2-fluorophenyl)phenyl]methyl]-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665226
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
[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-(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
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
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-N-methylpyrrolidin-3-amine
CID 137471144
N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide
CID 155040887
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane
CID 142524803
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
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 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
The IUPAC name of 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde (CID 154665171) is 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde is O=CN1CC(F)C(NS)C1Cc1cccc(-c2cc(F)ccc2F)c1F.
What is the InChIKey of 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
The InChIKey is SVAXSSSWZGKGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2OS/c19-11-4-5-14(20)13(7-11)12-3-1-2-10(17(12)22)6-16-18(23-26)15(21)8-24(16)9-25/h1-5,7,9,15-16,18,23,26H,6,8H2.
What are the key properties of 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde?
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde has a molecular weight of 384.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 154665171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).