2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H16F5N5S — CID 171788220

IUPAC2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(N2CCNCC2)nc1Nc1ccccc1SC(F)F
InChIInChI=1S/C18H16F5N5S/c19-17(20)29-14-4-2-1-3-13(14)26-16-11(10-24)12(18(21,22)23)9-15(27-16)28-7-5-25-6-8-28/h1-4,9,17,25H,5-8H2,(H,26,27)
InChIKeyZXLIZTSTOAEWKL-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.44
Rot. Bonds5

About 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 171788220) has the molecular formula C18H16F5N5S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID171788220
Molecular FormulaC18H16F5N5S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(N2CCNCC2)nc1Nc1ccccc1SC(F)F
InChIInChI=1S/C18H16F5N5S/c19-17(20)29-14-4-2-1-3-13(14)26-16-11(10-24)12(18(21,22)23)9-15(27-16)28-7-5-25-6-8-28/h1-4,9,17,25H,5-8H2,(H,26,27)
InChIKeyZXLIZTSTOAEWKL-UHFFFAOYSA-N
XLogP4.44
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 171788220) is 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(N2CCNCC2)nc1Nc1ccccc1SC(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZXLIZTSTOAEWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5S/c19-17(20)29-14-4-2-1-3-13(14)26-16-11(10-24)12(18(21,22)23)9-15(27-16)28-7-5-25-6-8-28/h1-4,9,17,25H,5-8H2,(H,26,27).
What are the key properties of 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 429.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfanyl)anilino]-6-piperazin-1-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 171788220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).