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

C25H16ClF2N5O3S — CID 58284269

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

6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284269) has the molecular formula C25H16ClF2N5O3S and a molecular weight of 539.95 g/mol. Its IUPAC name is 6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284269
• Molecular Formula: C25H16ClF2N5O3S
• Molecular Weight: 539.95 g/mol
• Exact Mass: 539.06
• IUPAC Name: 6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(F)c(Cl)c3)n2)c(C#N)c1-c1ccc(OCCO)c(F)c1
• InChI: InChI=1S/C25H16ClF2N5O3S/c1-31-22-21(13-3-5-20(19(28)9-13)35-7-6-34)16(10-29)25(33-23(22)30)37-12-15-11-36-24(32-15)14-2-4-18(27)17(26)8-14/h2-5,8-9,11,34H,6-7,12H2,(H2,30,33)
• InChIKey: FKNBZKYVFIWKCX-UHFFFAOYSA-N
• XLogP: 6.00
• 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	539.95
LogP ≤ 5	6.00
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-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284269) is 6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(F)c(Cl)c3)n2)c(C#N)c1-c1ccc(OCCO)c(F)c1.

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

The InChIKey is FKNBZKYVFIWKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N5O3S/c1-31-22-21(13-3-5-20(19(28)9-13)35-7-6-34)16(10-29)25(33-23(22)30)37-12-15-11-36-24(32-15)14-2-4-18(27)17(26)8-14/h2-5,8-9,11,34H,6-7,12H2,(H2,30,33).

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

6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 539.95 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(3-chloro-4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).