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

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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).