4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane

C40H42ClF5N4O3S3 — CID 144671630

IUPAC4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane
SMILESCC.Cc1c(S(C)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C38H36ClF5N4O3S3.C2H6/c1-23(2)48-24(3)37(53(4)49)35(36(48)25-5-7-27(39)8-6-25)26-19-28(40)21-31(20-26)47-17-15-46(16-18-47)30-11-9-29(10-12-30)45-52-32-13-14-33(41)34(22-32)54(50,51)38(42,43)44;1-2/h5-14,19-23,45H,15-18H2,1-4H3;1-2H3
InChIKeyPMBXFGRJYVVHOC-UHFFFAOYSA-N
MW853.45 g/mol
LogP11.15
Rot. Bonds10

About 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane

4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane (PubChem CID 144671630) has the molecular formula C40H42ClF5N4O3S3 and a molecular weight of 853.45 g/mol. Its IUPAC name is 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane.

Molecular Properties

Compound Name4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane
PubChem CID144671630
Molecular FormulaC40H42ClF5N4O3S3
Molecular Weight853.45 g/mol
Exact Mass852.20
IUPAC Name4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane
SMILESCC.Cc1c(S(C)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIInChI=1S/C38H36ClF5N4O3S3.C2H6/c1-23(2)48-24(3)37(53(4)49)35(36(48)25-5-7-27(39)8-6-25)26-19-28(40)21-31(20-26)47-17-15-46(16-18-47)30-11-9-29(10-12-30)45-52-32-13-14-33(41)34(22-32)54(50,51)38(42,43)44;1-2/h5-14,19-23,45H,15-18H2,1-4H3;1-2H3
InChIKeyPMBXFGRJYVVHOC-UHFFFAOYSA-N
XLogP11.15
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.45
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane 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

4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-fluorophenyl)sulfanyl-2-(trifluoromethylsulfonyl)aniline;ethane;methanol;1-propylpiperidine-4-carbaldehyde
CID 144671649
5-(4-fluorophenyl)-4-[3-fluoro-5-[4-[4-[[4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfanylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 135266447
4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-N-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyl)aniline;(1-ethylpiperidine-4-carbonyl)oxymethylphosphonous acid
CID 145134564
2-[1-[(3R)-3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-(methylamino)-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carbonyl]oxyethylphosphonic acid
CID 154987754
4-amino-N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 138627223
N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[3-(4-hydroxypiperidin-1-yl)propylamino]-3-(trifluoromethylsulfonyl)benzenesulfinamide
CID 166848599
4-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]anilino]sulfanyl-N-phenylsulfanyl-2-(trifluoromethylsulfonyl)aniline
CID 135266524
5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 130443507
1-[3-[4-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfanyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]anilino]sulfanyl-2-(trifluoromethylsulfanyl)anilino]-4-phenylsulfanylbutyl]-N-methylpiperidin-4-amine;ethane
CID 145388242
N-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-[methyl(prop-2-enyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 147233358
5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 153296880
5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-4-hydroxy-1-phenylsulfanylbutan-2-yl]amino]-3-methylsulfonylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
CID 137490892

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane?
The IUPAC name of 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane (CID 144671630) is 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane.
What is the SMILES notation for 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane?
The canonical SMILES for 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane is CC.Cc1c(S(C)=O)c(-c2cc(F)cc(N3CCN(c4ccc(NSc5ccc(F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.
What is the InChIKey of 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane?
The InChIKey is PMBXFGRJYVVHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClF5N4O3S3.C2H6/c1-23(2)48-24(3)37(53(4)49)35(36(48)25-5-7-27(39)8-6-25)26-19-28(40)21-31(20-26)47-17-15-46(16-18-47)30-11-9-29(10-12-30)45-52-32-13-14-33(41)34(22-32)54(50,51)38(42,43)44;1-2/h5-14,19-23,45H,15-18H2,1-4H3;1-2H3.
What are the key properties of 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane?
4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane has a molecular weight of 853.45 g/mol, XLogP of 11.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfinyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]-N-[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfanylaniline;ethane is sourced from PubChem (CID 144671630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).