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

C21H20F5N7O4S — CID 165126487

IUPAC2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2nc(OC)c(F)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
InChIInChI=1S/C21H20F5N7O4S/c1-3-15-17(32-10-14(23)19(37-2)30-20(32)29-15)18(34)27-9-12-4-5-16(13(22)8-12)33-7-6-31(11-28-33)38(35,36)21(24,25)26/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,27,34)
InChIKeyDOZYLRUJQJNVTC-UHFFFAOYSA-N
MW561.49 g/mol
LogP2.42
Rot. Bonds7

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

2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165126487) has the molecular formula C21H20F5N7O4S and a molecular weight of 561.49 g/mol. Its IUPAC name is 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID165126487
Molecular FormulaC21H20F5N7O4S
Molecular Weight561.49 g/mol
Exact Mass561.12
IUPAC Name2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2nc(OC)c(F)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
InChIInChI=1S/C21H20F5N7O4S/c1-3-15-17(32-10-14(23)19(37-2)30-20(32)29-15)18(34)27-9-12-4-5-16(13(22)8-12)33-7-6-31(11-28-33)38(35,36)21(24,25)26/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,27,34)
InChIKeyDOZYLRUJQJNVTC-UHFFFAOYSA-N
XLogP2.42
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-13-methyl-10-oxa-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide
CID 156160047
5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10-methyl-13-oxa-3,6,10-triazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide
CID 156160050
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyridine-3-carboxamide
CID 156160055
2-ethyl-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 156160067
2-ethyl-6-fluoro-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 156160077
8-chloro-2-ethyl-7-methoxy-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 156160100
2-ethyl-N6,N6-dimethyl-N3-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3,6-dicarboxamide
CID 156160101
2-ethyl-N6-methyl-N3-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3,6-dicarboxamide
CID 156160102
6-acetyl-2-ethyl-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 156160103
6-chloro-2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 156160109
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-8-methyl-imidazo[1,2-a]pyridine-3-carboxamide
CID 156160112
2-ethyl-6-methoxy-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 156160113

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide (CID 165126487) is 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2nc(OC)c(F)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.
What is the InChIKey of 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is DOZYLRUJQJNVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N7O4S/c1-3-15-17(32-10-14(23)19(37-2)30-20(32)29-15)18(34)27-9-12-4-5-16(13(22)8-12)33-7-6-31(11-28-33)38(35,36)21(24,25)26/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,27,34).
What are the key properties of 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide?
2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 561.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-fluoro-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-methoxyimidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165126487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).