2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile

C24H23FN4O2S — CID 176709611

IUPAC2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCC2COC2)nc(N2CC(F)C2)c(C#N)c1-c1ccc([C@@H]2CCOC2)cc1
InChIInChI=1S/C24H23FN4O2S/c25-19-9-29(10-19)23-20(7-26)22(17-3-1-16(2-4-17)18-5-6-30-13-18)21(8-27)24(28-23)32-14-15-11-31-12-15/h1-4,15,18-19H,5-6,9-14H2/t18-/m1/s1
InChIKeyFQVCCIXZIWVVLJ-GOSISDBHSA-N
MW450.54 g/mol
LogP3.89
Rot. Bonds6

About 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile

2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 176709611) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
PubChem CID176709611
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(SCC2COC2)nc(N2CC(F)C2)c(C#N)c1-c1ccc([C@@H]2CCOC2)cc1
InChIInChI=1S/C24H23FN4O2S/c25-19-9-29(10-19)23-20(7-26)22(17-3-1-16(2-4-17)18-5-6-30-13-18)21(8-27)24(28-23)32-14-15-11-31-12-15/h1-4,15,18-19H,5-6,9-14H2/t18-/m1/s1
InChIKeyFQVCCIXZIWVVLJ-GOSISDBHSA-N
XLogP3.89
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(ethylamino)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709629
2-(3-fluoroazetidin-1-yl)-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709574
2-(3-fluoroazetidin-1-yl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709875
2-amino-6-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709653
2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176709988
2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710072
4-[4-(3-cyanocyclobutyl)oxyphenyl]-2-(methylamino)-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709690
2-(3-fluoroazetidin-1-yl)-4-pyridin-2-yl-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709706
2-amino-4-[6-(2-methoxyethoxy)-3-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709968
2-amino-4-[4-[1-(difluoromethoxy)-2-fluoropentan-2-yl]oxyphenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710054
2-(3-fluoroazetidin-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710000
2-(3-fluoroazetidin-1-yl)-4-[5-(3-fluoropropyl)-2-pyridinyl]-6-(pyridin-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709700

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile (CID 176709611) is 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(SCC2COC2)nc(N2CC(F)C2)c(C#N)c1-c1ccc([C@@H]2CCOC2)cc1.
What is the InChIKey of 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is FQVCCIXZIWVVLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c25-19-9-29(10-19)23-20(7-26)22(17-3-1-16(2-4-17)18-5-6-30-13-18)21(8-27)24(28-23)32-14-15-11-31-12-15/h1-4,15,18-19H,5-6,9-14H2/t18-/m1/s1.
What are the key properties of 2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile?
2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 450.54 g/mol, XLogP of 3.89, 6 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)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).