2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane

C27H37F3N2S — CID 142524803

IUPAC2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane
SMILESCC(C)C=C1CC1.CCS.CN1CCC(N)C1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C18H19F3N2.C7H12.C2H6S/c1-23-8-7-16(22)17(23)9-11-3-2-4-13(18(11)21)14-10-12(19)5-6-15(14)20;1-6(2)5-7-3-4-7;1-2-3/h2-6,10,16-17H,7-9,22H2,1H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyJBSXPLIYPDFVBG-UHFFFAOYSA-N
MW478.67 g/mol
LogP6.64
Rot. Bonds4

About 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane

2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane (PubChem CID 142524803) has the molecular formula C27H37F3N2S and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane.

Molecular Properties

Compound Name2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane
PubChem CID142524803
Molecular FormulaC27H37F3N2S
Molecular Weight478.67 g/mol
Exact Mass478.26
IUPAC Name2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane
SMILESCC(C)C=C1CC1.CCS.CN1CCC(N)C1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C18H19F3N2.C7H12.C2H6S/c1-23-8-7-16(22)17(23)9-11-3-2-4-13(18(11)21)14-10-12(19)5-6-15(14)20;1-6(2)5-7-3-4-7;1-2-3/h2-6,10,16-17H,7-9,22H2,1H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyJBSXPLIYPDFVBG-UHFFFAOYSA-N
XLogP6.64
TPSA29.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-amino-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-1-yl]-cyclopropylmethanone
CID 154665534
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-3-(sulfanylamino)pyrrolidine-1-carbaldehyde
CID 154665171
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-N-methylpyrrolidin-3-amine
CID 137471144
(2S,3S)-2-[(3-fluorophenyl)methyl]-1-methylpiperidin-3-amine
CID 175660491
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
4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-methylpyrrolidin-3-amine
CID 154665160
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)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[hydroxy(oxetan-2-yl)methyl]pyrrolidin-3-yl]cyclopropanesulfonamide
CID 155040887
(Z)-N'-[1-[3-amino-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]pyrrolidin-1-yl]ethenyl]ethene-1,2-diamine
CID 137471161
tert-butyl (2S,3S)-3-amino-2-[[3-(3-chlorophenyl)-2-fluorophenyl]methyl]pyrrolidine-1-carboxylate
CID 177365974
2-(2,5-difluorophenyl)-1-methylazetidine
CID 68991011

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane?
The IUPAC name of 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane (CID 142524803) is 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane.
What is the SMILES notation for 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane?
The canonical SMILES for 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane is CC(C)C=C1CC1.CCS.CN1CCC(N)C1Cc1cccc(-c2cc(F)ccc2F)c1F.
What is the InChIKey of 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane?
The InChIKey is JBSXPLIYPDFVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2.C7H12.C2H6S/c1-23-8-7-16(22)17(23)9-11-3-2-4-13(18(11)21)14-10-12(19)5-6-15(14)20;1-6(2)5-7-3-4-7;1-2-3/h2-6,10,16-17H,7-9,22H2,1H3;5-6H,3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of 2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane?
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane has a molecular weight of 478.67 g/mol, XLogP of 6.64, 4 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]-1-methylpyrrolidin-3-amine;ethanethiol;2-methylpropylidenecyclopropane is sourced from PubChem (CID 142524803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).