5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide

C23H23F4N7O4S — CID 165126531

About 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide

5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide (PubChem CID 165126531) has the molecular formula C23H23F4N7O4S and a molecular weight of 569.54 g/mol. Its IUPAC name is 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide
• PubChem CID: 165126531
• Molecular Formula: C23H23F4N7O4S
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.15
• IUPAC Name: 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide
• SMILES: CCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)COCC3
• InChI: InChI=1S/C23H23F4N7O4S/c1-2-17-20(33-11-15-12-38-8-5-18(15)31-22(33)30-17)21(35)28-10-14-3-4-19(16(24)9-14)34-7-6-32(13-29-34)39(36,37)23(25,26)27/h3-4,9,11,13H,2,5-8,10,12H2,1H3,(H,28,35)
• InChIKey: LCGAXEHOEWCDMM-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 121.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide?

The IUPAC name of 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide (CID 165126531) is 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide.

What is the SMILES notation for 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide?

The canonical SMILES for 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide is CCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)COCC3.

What is the InChIKey of 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide?

The InChIKey is LCGAXEHOEWCDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N7O4S/c1-2-17-20(33-11-15-12-38-8-5-18(15)31-22(33)30-17)21(35)28-10-14-3-4-19(16(24)9-14)34-7-6-32(13-29-34)39(36,37)23(25,26)27/h3-4,9,11,13H,2,5-8,10,12H2,1H3,(H,28,35).

What are the key properties of 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide?

5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide has a molecular weight of 569.54 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-11-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide is sourced from PubChem (CID 165126531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).