cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone

C24H27F3N2OS — CID 154665487

IUPACcyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
SMILESCCCSNC1C(F)CN(C(=O)C2CC2)C1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C24H27F3N2OS/c1-2-11-31-28-23-20(26)14-29(24(30)15-9-10-15)21(23)13-17-6-4-8-19(22(17)27)16-5-3-7-18(25)12-16/h3-8,12,15,20-21,23,28H,2,9-11,13-14H2,1H3
InChIKeyKQCVKRVSJFPQQC-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.15
Rot. Bonds8

About cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone

cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone (PubChem CID 154665487) has the molecular formula C24H27F3N2OS and a molecular weight of 448.55 g/mol. Its IUPAC name is cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
PubChem CID154665487
Molecular FormulaC24H27F3N2OS
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Namecyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
SMILESCCCSNC1C(F)CN(C(=O)C2CC2)C1Cc1cccc(-c2cccc(F)c2)c1F
InChIInChI=1S/C24H27F3N2OS/c1-2-11-31-28-23-20(26)14-29(24(30)15-9-10-15)21(23)13-17-6-4-8-19(22(17)27)16-5-3-7-18(25)12-16/h3-8,12,15,20-21,23,28H,2,9-11,13-14H2,1H3
InChIKeyKQCVKRVSJFPQQC-UHFFFAOYSA-N
XLogP5.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-3-(ethylsulfanylamino)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-N-methylpyrrolidine-1-carboxamide
CID 155044713
[(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
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
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-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 154665534
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
4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 154665160
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617111

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone (CID 154665487) is cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone is CCCSNC1C(F)CN(C(=O)C2CC2)C1Cc1cccc(-c2cccc(F)c2)c1F.
What is the InChIKey of cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone?
The InChIKey is KQCVKRVSJFPQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2OS/c1-2-11-31-28-23-20(26)14-29(24(30)15-9-10-15)21(23)13-17-6-4-8-19(22(17)27)16-5-3-7-18(25)12-16/h3-8,12,15,20-21,23,28H,2,9-11,13-14H2,1H3.
What are the key properties of cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone?
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154665487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).