6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

C26H19F2N5O3S — CID 58284391

About 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284391) has the molecular formula C26H19F2N5O3S and a molecular weight of 519.53 g/mol. Its IUPAC name is 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284391
• Molecular Formula: C26H19F2N5O3S
• Molecular Weight: 519.53 g/mol
• Exact Mass: 519.12
• IUPAC Name: 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(F)cc3)oc2C)c(C#N)c1-c1ccc(OCCO)c(F)c1
• InChI: InChI=1S/C26H19F2N5O3S/c1-14-20(32-25(36-14)15-3-6-17(27)7-4-15)13-37-26-18(12-29)22(23(31-2)24(30)33-26)16-5-8-21(19(28)11-16)35-10-9-34/h3-8,11,34H,9-10,13H2,1H3,(H2,30,33)
• InChIKey: YLHPRROYSCYGLQ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 122.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.53
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 58284391) is 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(F)cc3)oc2C)c(C#N)c1-c1ccc(OCCO)c(F)c1.

What is the InChIKey of 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is YLHPRROYSCYGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O3S/c1-14-20(32-25(36-14)15-3-6-17(27)7-4-15)13-37-26-18(12-29)22(23(31-2)24(30)33-26)16-5-8-21(19(28)11-16)35-10-9-34/h3-8,11,34H,9-10,13H2,1H3,(H2,30,33).

What are the key properties of 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 519.53 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).