3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile

C18H19FN4S — CID 174199933

IUPAC3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2cccc(NC3CCNCC3)n2)c(F)c1
InChIInChI=1S/C18H19FN4S/c19-16-10-13(11-20)4-5-17(16)24-12-15-2-1-3-18(23-15)22-14-6-8-21-9-7-14/h1-5,10,14,21H,6-9,12H2,(H,22,23)
InChIKeySVWIVVDTDRJXIY-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.55
Rot. Bonds5

About 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile

3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile (PubChem CID 174199933) has the molecular formula C18H19FN4S and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile
PubChem CID174199933
Molecular FormulaC18H19FN4S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Name3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile
SMILESN#Cc1ccc(SCc2cccc(NC3CCNCC3)n2)c(F)c1
InChIInChI=1S/C18H19FN4S/c19-16-10-13(11-20)4-5-17(16)24-12-15-2-1-3-18(23-15)22-14-6-8-21-9-7-14/h1-5,10,14,21H,6-9,12H2,(H,22,23)
InChIKeySVWIVVDTDRJXIY-UHFFFAOYSA-N
XLogP3.55
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile (CID 174199933) is 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile is N#Cc1ccc(SCc2cccc(NC3CCNCC3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile?
The InChIKey is SVWIVVDTDRJXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S/c19-16-10-13(11-20)4-5-17(16)24-12-15-2-1-3-18(23-15)22-14-6-8-21-9-7-14/h1-5,10,14,21H,6-9,12H2,(H,22,23).
What are the key properties of 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile?
3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile has a molecular weight of 342.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-(piperidin-4-ylamino)-2-pyridinyl]methylsulfanyl]benzonitrile is sourced from PubChem (CID 174199933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).