2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile

C16H12F2N4O2S — CID 11739950

IUPAC2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-9(2-4-10)13-11(7-19)14(21)22-15(12(13)8-20)25-6-5-23/h1-4,16,23H,5-6H2,(H2,21,22)
InChIKeyFBSFJYUGTIAIKV-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.76
Rot. Bonds6

About 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile

2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 11739950) has the molecular formula C16H12F2N4O2S and a molecular weight of 362.36 g/mol. Its IUPAC name is 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID11739950
Molecular FormulaC16H12F2N4O2S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-9(2-4-10)13-11(7-19)14(21)22-15(12(13)8-20)25-6-5-23/h1-4,16,23H,5-6H2,(H2,21,22)
InChIKeyFBSFJYUGTIAIKV-UHFFFAOYSA-N
XLogP2.76
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 11739950) is 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is FBSFJYUGTIAIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O2S/c17-16(18)24-10-3-1-9(2-4-10)13-11(7-19)14(21)22-15(12(13)8-20)25-6-5-23/h1-4,16,23H,5-6H2,(H2,21,22).
What are the key properties of 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 362.36 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(difluoromethoxy)phenyl]-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 11739950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).