N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide

C21H17F7N6O3S — CID 165126387

About N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide

N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 165126387) has the molecular formula C21H17F7N6O3S and a molecular weight of 566.46 g/mol. Its IUPAC name is N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 165126387
• Molecular Formula: C21H17F7N6O3S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.10
• IUPAC Name: N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CC1=NN(c2ccc(CNC(=O)c3c(C(F)(F)F)nc4ccccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C21H17F7N6O3S/c1-12-31-33(8-9-34(12)38(36,37)21(26,27)28)15-6-5-13(10-14(15)22)11-29-19(35)17-18(20(23,24)25)30-16-4-2-3-7-32(16)17/h2-7,10H,8-9,11H2,1H3,(H,29,35)
• InChIKey: VQNKBGXEYIKSHP-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 99.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide (CID 165126387) is N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is CC1=NN(c2ccc(CNC(=O)c3c(C(F)(F)F)nc4ccccn34)cc2F)CCN1S(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is VQNKBGXEYIKSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F7N6O3S/c1-12-31-33(8-9-34(12)38(36,37)21(26,27)28)15-6-5-13(10-14(15)22)11-29-19(35)17-18(20(23,24)25)30-16-4-2-3-7-32(16)17/h2-7,10H,8-9,11H2,1H3,(H,29,35).

What are the key properties of N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide?

N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 566.46 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[3-methyl-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-2-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 165126387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).