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

C22H23F4N7O4S — CID 165413927

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

IUPAC2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1
InChIInChI=1S/C22H23F4N7O4S/c1-4-16-18(31-12-13(2)10-28-20(31)29-16)19(34)27-11-14-5-6-17(15(23)9-14)32-7-8-33(21(30-32)37-3)38(35,36)22(24,25)26/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,27,34)
InChIKeyIKOSSAUFYZBNQH-UHFFFAOYSA-N
MW557.53 g/mol
LogP2.56
Rot. Bonds6

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

2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide (PubChem CID 165413927) has the molecular formula C22H23F4N7O4S and a molecular weight of 557.53 g/mol. Its IUPAC name is 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide
PubChem CID165413927
Molecular FormulaC22H23F4N7O4S
Molecular Weight557.53 g/mol
Exact Mass557.15
IUPAC Name2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide
SMILESCCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1
InChIInChI=1S/C22H23F4N7O4S/c1-4-16-18(31-12-13(2)10-28-20(31)29-16)19(34)27-11-14-5-6-17(15(23)9-14)32-7-8-33(21(30-32)37-3)38(35,36)22(24,25)26/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,27,34)
InChIKeyIKOSSAUFYZBNQH-UHFFFAOYSA-N
XLogP2.56
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide (CID 165413927) is 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide is CCc1nc2ncc(C)cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1.
What is the InChIKey of 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide?
The InChIKey is IKOSSAUFYZBNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7O4S/c1-4-16-18(31-12-13(2)10-28-20(31)29-16)19(34)27-11-14-5-6-17(15(23)9-14)32-7-8-33(21(30-32)37-3)38(35,36)22(24,25)26/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,27,34).
What are the key properties of 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide?
2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide has a molecular weight of 557.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-6-methylimidazo[1,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 165413927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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