6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide

C22H21ClF4N6O4S — CID 165126464

About 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide

6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 165126464) has the molecular formula C22H21ClF4N6O4S and a molecular weight of 576.96 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 165126464
• Molecular Formula: C22H21ClF4N6O4S
• Molecular Weight: 576.96 g/mol
• Exact Mass: 576.10
• IUPAC Name: 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2cc(OC)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
• InChI: InChI=1S/C22H21ClF4N6O4S/c1-3-16-20(32-11-14(23)18(37-2)9-19(32)30-16)21(34)28-10-13-4-5-17(15(24)8-13)33-7-6-31(12-29-33)38(35,36)22(25,26)27/h4-5,8-9,11-12H,3,6-7,10H2,1-2H3,(H,28,34)
• InChIKey: LPYFANFVYKCBDK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 108.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.96
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide (CID 165126464) is 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2cc(OC)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.

What is the InChIKey of 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is LPYFANFVYKCBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N6O4S/c1-3-16-20(32-11-14(23)18(37-2)9-19(32)30-16)21(34)28-10-13-4-5-17(15(24)8-13)33-7-6-31(12-29-33)38(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 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide?

6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 576.96 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 165126464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).