2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

C23H24FN5O2S — CID 176709988

IUPAC2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESC/C=C(\N)CSc1nc(N2CC(F)C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C23H24FN5O2S/c1-3-17(27)14-32-23-20(11-26)21(15-4-6-18(7-5-15)31-9-8-30-2)19(10-25)22(28-23)29-12-16(24)13-29/h3-7,16H,8-9,12-14,27H2,1-2H3/b17-3-
InChIKeyWRDGIQIRKBXQMH-YPEHOIGNSA-N
MW453.54 g/mol
LogP3.63
Rot. Bonds9

About 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 176709988) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
PubChem CID176709988
Molecular FormulaC23H24FN5O2S
Molecular Weight453.54 g/mol
Exact Mass453.16
IUPAC Name2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESC/C=C(\N)CSc1nc(N2CC(F)C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C23H24FN5O2S/c1-3-17(27)14-32-23-20(11-26)21(15-4-6-18(7-5-15)31-9-8-30-2)19(10-25)22(28-23)29-12-16(24)13-29/h3-7,16H,8-9,12-14,27H2,1-2H3/b17-3-
InChIKeyWRDGIQIRKBXQMH-YPEHOIGNSA-N
XLogP3.63
TPSA108.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(2-methoxyethoxy)-2-pyridinyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709875
2-(3-fluoroazetidin-1-yl)-4-[4-[(1-methoxycyclopropyl)methoxy]phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709574
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile
CID 176710016
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
CID 176710025
2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710072
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 169433958
2-(3-fluoroazetidin-1-yl)-6-(oxetan-3-ylmethylsulfanyl)-4-[4-[(3S)-oxolan-3-yl]phenyl]pyridine-3,5-dicarbonitrile
CID 176709611
6-(azetidin-1-yl)-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-N-methyl-2-(pyridazin-3-ylmethylsulfanyl)pyridine-3-carbonitrilium
CID 170110478
2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane
CID 176709883

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 176709988) is 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is C/C=C(\N)CSc1nc(N2CC(F)C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N.
What is the InChIKey of 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is WRDGIQIRKBXQMH-YPEHOIGNSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-3-17(27)14-32-23-20(11-26)21(15-4-6-18(7-5-15)31-9-8-30-2)19(10-25)22(28-23)29-12-16(24)13-29/h3-7,16H,8-9,12-14,27H2,1-2H3/b17-3-.
What are the key properties of 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 453.54 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176709988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).