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

C21H20F5N7O4S — CID 165414104

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-ethyl-6-fluoro-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(F)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1
InChIInChI=1S/C21H20F5N7O4S/c1-3-15-17(31-11-13(22)10-28-19(31)29-15)18(34)27-9-12-4-5-16(14(23)8-12)32-6-7-33(20(30-32)37-2)38(35,36)21(24,25)26/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,27,34)
InChIKeySKDMBHORDODMBT-UHFFFAOYSA-N
MW561.49 g/mol
LogP2.39
Rot. Bonds6

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

2-ethyl-6-fluoro-N-[[3-fluoro-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 165414104) 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-[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 Name2-ethyl-6-fluoro-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID165414104
Molecular FormulaC21H20F5N7O4S
Molecular Weight561.49 g/mol
Exact Mass561.12
IUPAC Name2-ethyl-6-fluoro-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(F)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1
InChIInChI=1S/C21H20F5N7O4S/c1-3-15-17(31-11-13(22)10-28-19(31)29-15)18(34)27-9-12-4-5-16(14(23)8-12)32-6-7-33(20(30-32)37-2)38(35,36)21(24,25)26/h4-5,8,10-11H,3,6-7,9H2,1-2H3,(H,27,34)
InChIKeySKDMBHORDODMBT-UHFFFAOYSA-N
XLogP2.39
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-ethyl-6-fluoro-N-[[3-fluoro-4-[3-methoxy-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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-fluoro-N-[[3-fluoro-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 2-ethyl-6-fluoro-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide (CID 165414104) is 2-ethyl-6-fluoro-N-[[3-fluoro-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 2-ethyl-6-fluoro-N-[[3-fluoro-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 2-ethyl-6-fluoro-N-[[3-fluoro-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(F)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1.
What is the InChIKey of 2-ethyl-6-fluoro-N-[[3-fluoro-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 SKDMBHORDODMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N7O4S/c1-3-15-17(31-11-13(22)10-28-19(31)29-15)18(34)27-9-12-4-5-16(14(23)8-12)32-6-7-33(20(30-32)37-2)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-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide?
2-ethyl-6-fluoro-N-[[3-fluoro-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 561.49 g/mol, XLogP of 2.39, 6 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-[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 165414104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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