6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C17H15BrF3N3S — CID 1005726

IUPAC6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN(C)CCSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H15BrF3N3S/c1-24(2)7-8-25-16-13(10-22)14(17(19,20)21)9-15(23-16)11-3-5-12(18)6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyZLLANXXCLSPWEY-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.06
Rot. Bonds5

About 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1005726) has the molecular formula C17H15BrF3N3S and a molecular weight of 430.29 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1005726
Molecular FormulaC17H15BrF3N3S
Molecular Weight430.29 g/mol
Exact Mass429.01
IUPAC Name6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCN(C)CCSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C17H15BrF3N3S/c1-24(2)7-8-25-16-13(10-22)14(17(19,20)21)9-15(23-16)11-3-5-12(18)6-4-11/h3-6,9H,7-8H2,1-2H3
InChIKeyZLLANXXCLSPWEY-UHFFFAOYSA-N
XLogP5.06
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1005726) is 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is CN(C)CCSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZLLANXXCLSPWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N3S/c1-24(2)7-8-25-16-13(10-22)14(17(19,20)21)9-15(23-16)11-3-5-12(18)6-4-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 430.29 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[2-(dimethylamino)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1005726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).