6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile

C26H17ClF3N5O3S — CID 58284306

About 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile

6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile (PubChem CID 58284306) has the molecular formula C26H17ClF3N5O3S and a molecular weight of 571.97 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile
• PubChem CID: 58284306
• Molecular Formula: C26H17ClF3N5O3S
• Molecular Weight: 571.97 g/mol
• Exact Mass: 571.07
• IUPAC Name: 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCC(O)C(F)(F)F)cc1
• InChI: InChI=1S/C26H17ClF3N5O3S/c1-33-22-21(14-4-8-18(9-5-14)37-12-20(36)26(28,29)30)19(10-31)25(35-23(22)32)39-13-17-11-38-24(34-17)15-2-6-16(27)7-3-15/h2-9,11,20,36H,12-13H2,(H2,32,35)
• InChIKey: CPMWGCSOPLXSKX-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 122.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.97
LogP ≤ 5	6.66
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-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile (CID 58284306) is 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCC(O)C(F)(F)F)cc1.

What is the InChIKey of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile?

The InChIKey is CPMWGCSOPLXSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N5O3S/c1-33-22-21(14-4-8-18(9-5-14)37-12-20(36)26(28,29)30)19(10-31)25(35-23(22)32)39-13-17-11-38-24(34-17)15-2-6-16(27)7-3-15/h2-9,11,20,36H,12-13H2,(H2,32,35).

What are the key properties of 6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile?

6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile has a molecular weight of 571.97 g/mol, XLogP of 6.66, 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-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58284306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).