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

C26H25FN4O2S — CID 176710000

About 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

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 (PubChem CID 176710000) has the molecular formula C26H25FN4O2S and a molecular weight of 476.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 176710000
• Molecular Formula: C26H25FN4O2S
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.17
• IUPAC Name: 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
• SMILES: C=C/C(=C\C=C/C)Sc1nc(N2CC(F)C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
• InChI: InChI=1S/C26H25FN4O2S/c1-4-6-7-21(5-2)34-26-23(15-29)24(18-8-10-20(11-9-18)33-13-12-32-3)22(14-28)25(30-26)31-16-19(27)17-31/h4-11,19H,2,12-13,16-17H2,1,3H3/b6-4-,21-7+
• InChIKey: GZNGSSSSVZXXMO-KINPLGJRSA-N
• XLogP: 5.41
• TPSA: 82.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.58
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C/C(=C\C=C/C)Sc1nc(N2CC(F)C2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N.

What is the InChIKey of 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?

The InChIKey is GZNGSSSSVZXXMO-KINPLGJRSA-N. The full InChI is InChI=1S/C26H25FN4O2S/c1-4-6-7-21(5-2)34-26-23(15-29)24(18-8-10-20(11-9-18)33-13-12-32-3)22(14-28)25(30-26)31-16-19(27)17-31/h4-11,19H,2,12-13,16-17H2,1,3H3/b6-4-,21-7+.

What are the key properties of 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?

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 has a molecular weight of 476.58 g/mol, XLogP of 5.41, 10 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-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176710000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).