2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

C25H18FN9OS2 — CID 86624336

About 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile

2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (PubChem CID 86624336) has the molecular formula C25H18FN9OS2 and a molecular weight of 543.61 g/mol. Its IUPAC name is 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 86624336
• Molecular Formula: C25H18FN9OS2
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.11
• IUPAC Name: 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCN=[N+]=[N-])cc1
• InChI: InChI=1S/C25H18FN9OS2/c26-16-3-5-17(6-4-16)32-25-33-18(14-38-25)13-37-24-21(12-28)22(20(11-27)23(29)34-24)15-1-7-19(8-2-15)36-10-9-31-35-30/h1-8,14H,9-10,13H2,(H2,29,34)(H,32,33)
• InChIKey: YFFIKGNNBQWXHD-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 169.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile (CID 86624336) is 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)cc3)n2)c(C#N)c1-c1ccc(OCCN=[N+]=[N-])cc1.

What is the InChIKey of 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

The InChIKey is YFFIKGNNBQWXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN9OS2/c26-16-3-5-17(6-4-16)32-25-33-18(14-38-25)13-37-24-21(12-28)22(20(11-27)23(29)34-24)15-1-7-19(8-2-15)36-10-9-31-35-30/h1-8,14H,9-10,13H2,(H2,29,34)(H,32,33).

What are the key properties of 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile?

2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile has a molecular weight of 543.61 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(2-azidoethoxy)phenyl]-6-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 86624336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).