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

C27H20F3N5O3S — CID 58284308

About 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 58284308) has the molecular formula C27H20F3N5O3S and a molecular weight of 551.55 g/mol. Its IUPAC name is 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• PubChem CID: 58284308
• Molecular Formula: C27H20F3N5O3S
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.12
• IUPAC Name: 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c(C#N)c1-c1ccc(OCCO)cc1
• InChI: InChI=1S/C27H20F3N5O3S/c1-15-21(34-25(38-15)17-3-7-18(8-4-17)27(28,29)30)14-39-26-20(13-31)22(23(33-2)24(32)35-26)16-5-9-19(10-6-16)37-12-11-36/h3-10,36H,11-12,14H2,1H3,(H2,32,35)
• InChIKey: KIDMIUSMQDEWFP-UHFFFAOYSA-N
• XLogP: 6.40
• 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	551.55
LogP ≤ 5	6.40
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-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The IUPAC name of 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 58284308) is 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c(C#N)c1-c1ccc(OCCO)cc1.

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

The InChIKey is KIDMIUSMQDEWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O3S/c1-15-21(34-25(38-15)17-3-7-18(8-4-17)27(28,29)30)14-39-26-20(13-31)22(23(33-2)24(32)35-26)16-5-9-19(10-6-16)37-12-11-36/h3-10,36H,11-12,14H2,1H3,(H2,32,35).

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

6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 551.55 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58284308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).