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

C27H19ClF3N5O3S — CID 58284300

About 6-amino-2-[[2-(4-chlorophenyl)-5-methyl-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)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile (PubChem CID 58284300) has the molecular formula C27H19ClF3N5O3S and a molecular weight of 586.00 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chlorophenyl)-5-methyl-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)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile
• PubChem CID: 58284300
• Molecular Formula: C27H19ClF3N5O3S
• Molecular Weight: 586.00 g/mol
• Exact Mass: 585.08
• IUPAC Name: 6-amino-2-[[2-(4-chlorophenyl)-5-methyl-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(SCc2nc(-c3ccc(Cl)cc3)oc2C)c(C#N)c1-c1ccc(OCC(O)C(F)(F)F)cc1
• InChI: InChI=1S/C27H19ClF3N5O3S/c1-14-20(35-25(39-14)16-3-7-17(28)8-4-16)13-40-26-19(11-32)22(23(34-2)24(33)36-26)15-5-9-18(10-6-15)38-12-21(37)27(29,30)31/h3-10,21,37H,12-13H2,1H3,(H2,33,36)
• InChIKey: UDAFKJBOIOSDRY-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 122.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.00
LogP ≤ 5	6.96
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)-5-methyl-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)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyano-4-[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]pyridine-3-carbonitrile (CID 58284300) is 6-amino-2-[[2-(4-chlorophenyl)-5-methyl-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)-5-methyl-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)-5-methyl-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(SCc2nc(-c3ccc(Cl)cc3)oc2C)c(C#N)c1-c1ccc(OCC(O)C(F)(F)F)cc1.

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

The InChIKey is UDAFKJBOIOSDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N5O3S/c1-14-20(35-25(39-14)16-3-7-17(28)8-4-16)13-40-26-19(11-32)22(23(34-2)24(33)36-26)15-5-9-18(10-6-15)38-12-21(37)27(29,30)31/h3-10,21,37H,12-13H2,1H3,(H2,33,36).

What are the key properties of 6-amino-2-[[2-(4-chlorophenyl)-5-methyl-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)-5-methyl-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 586.00 g/mol, XLogP of 6.96, 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)-5-methyl-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 58284300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).