2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate

C21H18F3N7O3S — CID 148641946

About 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate

2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate (PubChem CID 148641946) has the molecular formula C21H18F3N7O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate
• PubChem CID: 148641946
• Molecular Formula: C21H18F3N7O3S
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.11
• IUPAC Name: 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate
• SMILES: CC(C)COC(=O)c1nccnc1N(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)c1cnccn1
• InChI: InChI=1S/C21H18F3N7O3S/c1-12(2)11-33-19(32)16-18(28-8-7-27-16)31(15-9-25-5-6-26-15)10-13-3-4-14(35-13)17-29-20(34-30-17)21(22,23)24/h3-9,12H,10-11H2,1-2H3
• InChIKey: NKEXOJIYWYRQRE-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 120.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate?

The IUPAC name of 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate (CID 148641946) is 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate?

The canonical SMILES for 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate is CC(C)COC(=O)c1nccnc1N(Cc1ccc(-c2noc(C(F)(F)F)n2)s1)c1cnccn1.

What is the InChIKey of 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate?

The InChIKey is NKEXOJIYWYRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3S/c1-12(2)11-33-19(32)16-18(28-8-7-27-16)31(15-9-25-5-6-26-15)10-13-3-4-14(35-13)17-29-20(34-30-17)21(22,23)24/h3-9,12H,10-11H2,1-2H3.

What are the key properties of 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate?

2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate has a molecular weight of 505.48 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[pyrazin-2-yl-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 148641946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).