2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide

C22H21F5N6O3S — CID 165413735

About 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide

2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 165413735) has the molecular formula C22H21F5N6O3S and a molecular weight of 544.51 g/mol. Its IUPAC name is 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 165413735
• Molecular Formula: C22H21F5N6O3S
• Molecular Weight: 544.51 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2c(F)cc(C)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
• InChI: InChI=1S/C22H21F5N6O3S/c1-3-17-19(32-11-13(2)8-16(24)20(32)30-17)21(34)28-10-14-4-5-18(15(23)9-14)33-7-6-31(12-29-33)37(35,36)22(25,26)27/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,28,34)
• InChIKey: JIGMVVIUFVKXMX-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 99.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide (CID 165413735) is 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2c(F)cc(C)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.

What is the InChIKey of 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is JIGMVVIUFVKXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N6O3S/c1-3-17-19(32-11-13(2)8-16(24)20(32)30-17)21(34)28-10-14-4-5-18(15(23)9-14)33-7-6-31(12-29-33)37(35,36)22(25,26)27/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,28,34).

What are the key properties of 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide?

2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 544.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-8-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 165413735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).