6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

C21H21ClF3N7O4S — CID 165414043

About 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165414043) has the molecular formula C21H21ClF3N7O4S and a molecular weight of 559.96 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 165414043
• Molecular Formula: C21H21ClF3N7O4S
• Molecular Weight: 559.96 g/mol
• Exact Mass: 559.10
• IUPAC Name: 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• SMILES: CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1
• InChI: InChI=1S/C21H21ClF3N7O4S/c1-3-16-17(30-12-14(22)11-27-19(30)28-16)18(33)26-10-13-4-6-15(7-5-13)31-8-9-32(20(29-31)36-2)37(34,35)21(23,24)25/h4-7,11-12H,3,8-10H2,1-2H3,(H,26,33)
• InChIKey: KOXAXSSXWWGACB-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 121.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.96
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165414043) is 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2ncc(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)cc1.

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

The InChIKey is KOXAXSSXWWGACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O4S/c1-3-16-17(30-12-14(22)11-27-19(30)28-16)18(33)26-10-13-4-6-15(7-5-13)31-8-9-32(20(29-31)36-2)37(34,35)21(23,24)25/h4-7,11-12H,3,8-10H2,1-2H3,(H,26,33).

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

6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 559.96 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165414043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).