2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

C15H9FN4OS — CID 1238378

IUPAC2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1cc(C#N)c(SCC(=O)c2ccc(F)cc2)nc1N
InChIInChI=1S/C15H9FN4OS/c16-12-3-1-9(2-4-12)13(21)8-22-15-11(7-18)5-10(6-17)14(19)20-15/h1-5H,8H2,(H2,19,20)
InChIKeyXTBWEGPKFBWDIY-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.52
Rot. Bonds4

About 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 1238378) has the molecular formula C15H9FN4OS and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID1238378
Molecular FormulaC15H9FN4OS
Molecular Weight312.33 g/mol
Exact Mass312.05
IUPAC Name2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1cc(C#N)c(SCC(=O)c2ccc(F)cc2)nc1N
InChIInChI=1S/C15H9FN4OS/c16-12-3-1-9(2-4-12)13(21)8-22-15-11(7-18)5-10(6-17)14(19)20-15/h1-5H,8H2,(H2,19,20)
InChIKeyXTBWEGPKFBWDIY-UHFFFAOYSA-N
XLogP2.52
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 1238378) is 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is N#Cc1cc(C#N)c(SCC(=O)c2ccc(F)cc2)nc1N.
What is the InChIKey of 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is XTBWEGPKFBWDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4OS/c16-12-3-1-9(2-4-12)13(21)8-22-15-11(7-18)5-10(6-17)14(19)20-15/h1-5H,8H2,(H2,19,20).
What are the key properties of 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 312.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1238378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).