2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile

C34H30FN3O2S — CID 10196596

IUPAC2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3
InChIKeyMAFMSYWPKNBAHN-UHFFFAOYSA-N
MW563.70 g/mol
LogP7.45
Rot. Bonds8

About 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile

2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile (PubChem CID 10196596) has the molecular formula C34H30FN3O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile
PubChem CID10196596
Molecular FormulaC34H30FN3O2S
Molecular Weight563.70 g/mol
Exact Mass563.20
IUPAC Name2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3
InChIKeyMAFMSYWPKNBAHN-UHFFFAOYSA-N
XLogP7.45
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile with MolForge

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Related Compounds

N-{3-[6-(Cyano-dimethyl-methyl)-quinolin-8-yl]-benzyl}-N-(4-methanesulfonyl-phenyl)-benzamide
CID 10128917
N-(4-(methylsulfonyl)phenyl)-N-(1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)ethyl)cyclopropanecarboxamide
CID 10129145
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
1-((3-(6-(2-Cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10152836
Isopropyl (3-(6-(2-cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl(4-(methylsulfonyl)phenyl)carbamate
CID 10196396
1-((2-Fluoro-5-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)methyl)-3-isopropyl-1-(4-(methylsulfonyl)phenyl)urea
CID 10196916
8-(3-(2-(Cyclopropylsulfonyl)-2-fluoro-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10211390
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061
8-(3''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10254542
1-((3-(6-(2-Cyanopropan-2-yl)quinolin-8-yl)phenyl)methyl)-1-(4-(methylsulfonyl)phenyl)-3-phenylurea
CID 10289848
(E)-6-isopropyl-8-(3-(2-(5-methylpyridin-2-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)quinoline
CID 10301548
8-(4''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10390387

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile (CID 10196596) is 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
The InChIKey is MAFMSYWPKNBAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20H,21-22H2,1-3H3.
What are the key properties of 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile?
2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile has a molecular weight of 563.70 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[3-[[N-[(4-fluorophenyl)methyl]-4-methylsulfonylanilino]methyl]phenyl]quinolin-6-yl]-2-methylpropanenitrile is sourced from PubChem (CID 10196596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).