[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite

C20H14FN5OS — CID 176709684

IUPAC[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
SMILESCNc1nc(SCc2cccnc2)c(C#N)c(-c2ccc(OF)cc2)c1C#N
InChIInChI=1S/C20H14FN5OS/c1-24-19-16(9-22)18(14-4-6-15(27-21)7-5-14)17(10-23)20(26-19)28-12-13-3-2-8-25-11-13/h2-8,11H,12H2,1H3,(H,24,26)
InChIKeyCHYPDSTVNSCZRI-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.48
Rot. Bonds6

About [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite

[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite (PubChem CID 176709684) has the molecular formula C20H14FN5OS and a molecular weight of 391.43 g/mol. Its IUPAC name is [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite.

Molecular Properties

Compound Name[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
PubChem CID176709684
Molecular FormulaC20H14FN5OS
Molecular Weight391.43 g/mol
Exact Mass391.09
IUPAC Name[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
SMILESCNc1nc(SCc2cccnc2)c(C#N)c(-c2ccc(OF)cc2)c1C#N
InChIInChI=1S/C20H14FN5OS/c1-24-19-16(9-22)18(14-4-6-15(27-21)7-5-14)17(10-23)20(26-19)28-12-13-3-2-8-25-11-13/h2-8,11H,12H2,1H3,(H,24,26)
InChIKeyCHYPDSTVNSCZRI-UHFFFAOYSA-N
XLogP4.48
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide
CID 58670195
2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 176710005
N-[4-[3,5-dicyano-2-(2-hydroxyethylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 162340451
2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709715
2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
CID 176710025
N-[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylamino)-4-pyridinyl]phenyl]acetamide
CID 58968785
2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709856
[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate
CID 23804644
2-amino-4-[5-(1-methoxypropan-2-yloxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709835
CID 176710180
CID 176710180
2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709706
2-(methylamino)-6-[(5-nitrofuran-2-yl)methylsulfanyl]-4-phenylpyridine-3,5-dicarbonitrile
CID 10293831

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite?
The IUPAC name of [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite (CID 176709684) is [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite.
What is the SMILES notation for [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite?
The canonical SMILES for [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite is CNc1nc(SCc2cccnc2)c(C#N)c(-c2ccc(OF)cc2)c1C#N.
What is the InChIKey of [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite?
The InChIKey is CHYPDSTVNSCZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5OS/c1-24-19-16(9-22)18(14-4-6-15(27-21)7-5-14)17(10-23)20(26-19)28-12-13-3-2-8-25-11-13/h2-8,11H,12H2,1H3,(H,24,26).
What are the key properties of [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite?
[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite has a molecular weight of 391.43 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite is sourced from PubChem (CID 176709684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).