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

C20H19ClF4N8O3S — CID 165413951

IUPAC7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2nc(N)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
InChIInChI=1S/C20H19ClF4N8O3S/c1-2-14-16(32-9-12(21)17(26)30-19(32)29-14)18(34)27-8-11-3-4-15(13(22)7-11)33-6-5-31(10-28-33)37(35,36)20(23,24)25/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,27,34)(H2,26,29,30)
InChIKeySACIDMXPHROLSO-UHFFFAOYSA-N
MW562.94 g/mol
LogP2.51
Rot. Bonds6

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

7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165413951) has the molecular formula C20H19ClF4N8O3S and a molecular weight of 562.94 g/mol. Its IUPAC name is 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID165413951
Molecular FormulaC20H19ClF4N8O3S
Molecular Weight562.94 g/mol
Exact Mass562.09
IUPAC Name7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2nc(N)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1
InChIInChI=1S/C20H19ClF4N8O3S/c1-2-14-16(32-9-12(21)17(26)30-19(32)29-14)18(34)27-8-11-3-4-15(13(22)7-11)33-6-5-31(10-28-33)37(35,36)20(23,24)25/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,27,34)(H2,26,29,30)
InChIKeySACIDMXPHROLSO-UHFFFAOYSA-N
XLogP2.51
TPSA138.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.94
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

6-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469411
7-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 67402849
7-chloro-2-ethyl-N-[[4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234864
6-chloro-2-ethyl-N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68235232
7-chloro-2-ethyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 53469409
5-(4-fluorophenyl)-N,14-dimethyl-10-methylsulfonyl-3,6,10-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-4-carboxamide
CID 68063060
N-[[4-(azepan-1-yl)phenyl]methyl]-7-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 68234780
7-chloro-2-ethyl-N-[(4-piperidin-1-ylphenyl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234853
7-chloro-2-ethyl-N-[[4-(4-propan-2-ylpiperazin-1-yl)phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 68234973
6-chloro-2-ethyl-N-[[4-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009989
6-chloro-2-ethyl-N-[[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71009991
7-chloro-N-[[4-(4-chloropiperidin-1-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 90683102

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165413951) is 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[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 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2nc(N)c(Cl)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.
What is the InChIKey of 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is SACIDMXPHROLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N8O3S/c1-2-14-16(32-9-12(21)17(26)30-19(32)29-14)18(34)27-8-11-3-4-15(13(22)7-11)33-6-5-31(10-28-33)37(35,36)20(23,24)25/h3-4,7,9-10H,2,5-6,8H2,1H3,(H,27,34)(H2,26,29,30).
What are the key properties of 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[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 562.94 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-chloro-2-ethyl-N-[[3-fluoro-4-[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 165413951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).