2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide

C19H13F3N7O4S+ — CID 53296210

About 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide

2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 53296210) has the molecular formula C19H13F3N7O4S+ and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 53296210
• Molecular Formula: C19H13F3N7O4S+
• Molecular Weight: 492.42 g/mol
• Exact Mass: 492.07
• IUPAC Name: 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
• SMILES: C[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccccc2OC(F)(F)F)c1C#N
• InChI: InChI=1S/C19H12F3N7O4S/c1-29-15(18(31)33-28-29)14-9(6-23)16(25)27-17(10(14)7-24)34-8-13(30)26-11-4-2-3-5-12(11)32-19(20,21)22/h2-5H,8H2,1H3,(H3-,25,26,27,28,30,31)/p+1
• InChIKey: VMBUMZBHQRLLTO-UHFFFAOYSA-O
• XLogP: 1.81
• TPSA: 174.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.42
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide (CID 53296210) is 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide is C[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccccc2OC(F)(F)F)c1C#N.

What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is VMBUMZBHQRLLTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H12F3N7O4S/c1-29-15(18(31)33-28-29)14-9(6-23)16(25)27-17(10(14)7-24)34-8-13(30)26-11-4-2-3-5-12(11)32-19(20,21)22/h2-5H,8H2,1H3,(H3-,25,26,27,28,30,31)/p+1.

What are the key properties of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide?

2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 492.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 53296210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).