2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile

C28H24FN5O3S — CID 25205423

About 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile

2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 25205423) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile
• PubChem CID: 25205423
• Molecular Formula: C28H24FN5O3S
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.16
• IUPAC Name: 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile
• SMILES: Cc1oc(-c2ccc(F)cc2)nc1CSc1nc(N)c(C#N)c(-c2ccc(OCC(C)(C)O)cc2)c1C#N
• InChI: InChI=1S/C28H24FN5O3S/c1-16-23(33-26(37-16)18-4-8-19(29)9-5-18)14-38-27-22(13-31)24(21(12-30)25(32)34-27)17-6-10-20(11-7-17)36-15-28(2,3)35/h4-11,35H,14-15H2,1-3H3,(H2,32,34)
• InChIKey: TTZLQHHOKHELLB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 141.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile?

The IUPAC name of 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 25205423) is 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile is Cc1oc(-c2ccc(F)cc2)nc1CSc1nc(N)c(C#N)c(-c2ccc(OCC(C)(C)O)cc2)c1C#N.

What is the InChIKey of 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile?

The InChIKey is TTZLQHHOKHELLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-16-23(33-26(37-16)18-4-8-19(29)9-5-18)14-38-27-22(13-31)24(21(12-30)25(32)34-27)17-6-10-20(11-7-17)36-15-28(2,3)35/h4-11,35H,14-15H2,1-3H3,(H2,32,34).

What are the key properties of 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile?

2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 529.60 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxy-2-methylpropoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 25205423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).