5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide

C24H25F4N7O5S — CID 165414210

About 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide

5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide (PubChem CID 165414210) has the molecular formula C24H25F4N7O5S and a molecular weight of 599.57 g/mol. Its IUPAC name is 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-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-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide
• PubChem CID: 165414210
• Molecular Formula: C24H25F4N7O5S
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.16
• IUPAC Name: 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-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(OC)=N2)c(F)c1)CCOC3
• InChI: InChI=1S/C24H25F4N7O5S/c1-3-17-20(33-12-15-6-9-40-13-18(15)31-22(33)30-17)21(36)29-11-14-4-5-19(16(25)10-14)34-7-8-35(23(32-34)39-2)41(37,38)24(26,27)28/h4-5,10,12H,3,6-9,11,13H2,1-2H3,(H,29,36)
• InChIKey: XBVDGIXDAOZMOH-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 130.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-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-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide (CID 165414210) is 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-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-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-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-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-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(OC)=N2)c(F)c1)CCOC3.

What is the InChIKey of 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide?

The InChIKey is XBVDGIXDAOZMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O5S/c1-3-17-20(33-12-15-6-9-40-13-18(15)31-22(33)30-17)21(36)29-11-14-4-5-19(16(25)10-14)34-7-8-35(23(32-34)39-2)41(37,38)24(26,27)28/h4-5,10,12H,3,6-9,11,13H2,1-2H3,(H,29,36).

What are the key properties of 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide?

5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide has a molecular weight of 599.57 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-12-oxa-2,4,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide is sourced from PubChem (CID 165414210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).