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

C26H20F2N6O2S2 — CID 143196953

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

2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 143196953) has the molecular formula C26H20F2N6O2S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 143196953
• Molecular Formula: C26H20F2N6O2S2
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.11
• IUPAC Name: 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile
• SMILES: N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)cc3F)n2)c(C#N)c1-c1ccc(OCCCO)cc1
• InChI: InChI=1S/C26H20F2N6O2S2/c27-16-4-7-22(21(28)10-16)33-26-32-17(14-38-26)13-37-25-20(12-30)23(19(11-29)24(31)34-25)15-2-5-18(6-3-15)36-9-1-8-35/h2-7,10,14,35H,1,8-9,13H2,(H2,31,34)(H,32,33)
• InChIKey: CHXJVTTXPIBZLZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 140.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 143196953) is 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCc2csc(Nc3ccc(F)cc3F)n2)c(C#N)c1-c1ccc(OCCCO)cc1.

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

The InChIKey is CHXJVTTXPIBZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6O2S2/c27-16-4-7-22(21(28)10-16)33-26-32-17(14-38-26)13-37-25-20(12-30)23(19(11-29)24(31)34-25)15-2-5-18(6-3-15)36-9-1-8-35/h2-7,10,14,35H,1,8-9,13H2,(H2,31,34)(H,32,33).

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

2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 550.62 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-(3-hydroxypropoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 143196953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).