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

C22H23ClF3N7O4S — CID 165413947

About 6-chloro-2-ethyl-N-[[4-[3-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165413947) has the molecular formula C22H23ClF3N7O4S and a molecular weight of 573.99 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[3-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• PubChem CID: 165413947
• Molecular Formula: C22H23ClF3N7O4S
• Molecular Weight: 573.99 g/mol
• Exact Mass: 573.12
• IUPAC Name: 6-chloro-2-ethyl-N-[[4-[3-(2-hydroxyethyl)-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(CCO)=N2)cc1
• InChI: InChI=1S/C22H23ClF3N7O4S/c1-2-17-19(31-13-15(23)12-28-21(31)29-17)20(35)27-11-14-3-5-16(6-4-14)32-8-9-33(18(30-32)7-10-34)38(36,37)22(24,25)26/h3-6,12-13,34H,2,7-11H2,1H3,(H,27,35)
• InChIKey: NDLIYCMJUJRFMF-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 132.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.99
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[3-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165413947) is 6-chloro-2-ethyl-N-[[4-[3-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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(CCO)=N2)cc1.

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

The InChIKey is NDLIYCMJUJRFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7O4S/c1-2-17-19(31-13-15(23)12-28-21(31)29-17)20(35)27-11-14-3-5-16(6-4-14)32-8-9-33(18(30-32)7-10-34)38(36,37)22(24,25)26/h3-6,12-13,34H,2,7-11H2,1H3,(H,27,35).

What are the key properties of 6-chloro-2-ethyl-N-[[4-[3-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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 573.99 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[4-[3-(2-hydroxyethyl)-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 165413947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).