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

C26H18ClF2N5O3S — CID 58284290

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

6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284290) has the molecular formula C26H18ClF2N5O3S and a molecular weight of 553.98 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-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-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284290
• Molecular Formula: C26H18ClF2N5O3S
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.08
• IUPAC Name: 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(Cl)c(F)c3)oc2C)c(C#N)c1-c1ccc(OCCO)c(F)c1
• InChI: InChI=1S/C26H18ClF2N5O3S/c1-13-20(33-25(37-13)15-3-5-17(27)18(28)10-15)12-38-26-16(11-30)22(23(32-2)24(31)34-26)14-4-6-21(19(29)9-14)36-8-7-35/h3-6,9-10,35H,7-8,12H2,1H3,(H2,31,34)
• InChIKey: BRVUHOPTDBPLLM-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 122.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.98
LogP ≤ 5	6.31
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-(4-chloro-3-fluorophenyl)-5-methyl-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-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284290) is 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-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-(4-chloro-3-fluorophenyl)-5-methyl-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-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(Cl)c(F)c3)oc2C)c(C#N)c1-c1ccc(OCCO)c(F)c1.

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

The InChIKey is BRVUHOPTDBPLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF2N5O3S/c1-13-20(33-25(37-13)15-3-5-17(27)18(28)10-15)12-38-26-16(11-30)22(23(32-2)24(31)34-26)14-4-6-21(19(29)9-14)36-8-7-35/h3-6,9-10,35H,7-8,12H2,1H3,(H2,31,34).

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

6-amino-2-[[2-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 553.98 g/mol, XLogP of 6.31, 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-(4-chloro-3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).