3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

C21H17F3N8O4 — CID 118171270

About 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide

3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 118171270) has the molecular formula C21H17F3N8O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• PubChem CID: 118171270
• Molecular Formula: C21H17F3N8O4
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.13
• IUPAC Name: 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide
• SMILES: CNC(=O)c1nc(Cn2nc(C(F)(F)F)c(-c3c(C(N)=O)nc4ccccc4c3C(N)=O)c2C)no1
• InChI: InChI=1S/C21H17F3N8O4/c1-8-12(14-13(17(25)33)9-5-3-4-6-10(9)28-15(14)18(26)34)16(21(22,23)24)30-32(8)7-11-29-20(36-31-11)19(35)27-2/h3-6H,7H2,1-2H3,(H2,25,33)(H2,26,34)(H,27,35)
• InChIKey: IVEWSRJIAVKNJU-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 184.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The IUPAC name of 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide (CID 118171270) is 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide.

What is the SMILES notation for 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The canonical SMILES for 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is CNC(=O)c1nc(Cn2nc(C(F)(F)F)c(-c3c(C(N)=O)nc4ccccc4c3C(N)=O)c2C)no1.

What is the InChIKey of 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

The InChIKey is IVEWSRJIAVKNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O4/c1-8-12(14-13(17(25)33)9-5-3-4-6-10(9)28-15(14)18(26)34)16(21(22,23)24)30-32(8)7-11-29-20(36-31-11)19(35)27-2/h3-6H,7H2,1-2H3,(H2,25,33)(H2,26,34)(H,27,35).

What are the key properties of 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide?

3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 502.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-1-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 118171270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).