2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

C24H20F2N6S — CID 176709700

IUPAC2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCc2ccccn2)nc(N2CC(F)C2)c(C#N)c1-c1ccc(CCCF)cn1
InChIInChI=1S/C24H20F2N6S/c25-8-3-4-16-6-7-21(30-12-16)22-19(10-27)23(32-13-17(26)14-32)31-24(20(22)11-28)33-15-18-5-1-2-9-29-18/h1-2,5-7,9,12,17H,3-4,8,13-15H2
InChIKeyFDKAKBJHSCWSEV-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.63
Rot. Bonds8

About 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile

2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (PubChem CID 176709700) has the molecular formula C24H20F2N6S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
PubChem CID176709700
Molecular FormulaC24H20F2N6S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCc2ccccn2)nc(N2CC(F)C2)c(C#N)c1-c1ccc(CCCF)cn1
InChIInChI=1S/C24H20F2N6S/c25-8-3-4-16-6-7-21(30-12-16)22-19(10-27)23(32-13-17(26)14-32)31-24(20(22)11-28)33-15-18-5-1-2-9-29-18/h1-2,5-7,9,12,17H,3-4,8,13-15H2
InChIKeyFDKAKBJHSCWSEV-UHFFFAOYSA-N
XLogP4.63
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile (CID 176709700) is 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is N#Cc1c(SCc2ccccn2)nc(N2CC(F)C2)c(C#N)c1-c1ccc(CCCF)cn1.
What is the InChIKey of 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
The InChIKey is FDKAKBJHSCWSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6S/c25-8-3-4-16-6-7-21(30-12-16)22-19(10-27)23(32-13-17(26)14-32)31-24(20(22)11-28)33-15-18-5-1-2-9-29-18/h1-2,5-7,9,12,17H,3-4,8,13-15H2.
What are the key properties of 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile?
2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile has a molecular weight of 462.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).