5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide

C23H22F4N6O5S — CID 165126375

IUPAC5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide
SMILESCCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCCO3
InChIInChI=1S/C23H22F4N6O5S/c1-2-16-21(32-12-19-18(10-20(32)30-16)37-7-8-38-19)22(34)28-11-14-3-4-17(15(24)9-14)33-6-5-31(13-29-33)39(35,36)23(25,26)27/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,28,34)
InChIKeyJOYYDVFWAABJJJ-UHFFFAOYSA-N
MW570.53 g/mol
LogP2.65
Rot. Bonds6

About 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide

5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide (PubChem CID 165126375) has the molecular formula C23H22F4N6O5S and a molecular weight of 570.53 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]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide
PubChem CID165126375
Molecular FormulaC23H22F4N6O5S
Molecular Weight570.53 g/mol
Exact Mass570.13
IUPAC Name5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide
SMILESCCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCCO3
InChIInChI=1S/C23H22F4N6O5S/c1-2-16-21(32-12-19-18(10-20(32)30-16)37-7-8-38-19)22(34)28-11-14-3-4-17(15(24)9-14)33-6-5-31(13-29-33)39(35,36)23(25,26)27/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,28,34)
InChIKeyJOYYDVFWAABJJJ-UHFFFAOYSA-N
XLogP2.65
TPSA117.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide with MolForge

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Related Compounds

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5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-13-methyl-10-oxa-2,4,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-6-carboxamide
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5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10-methyl-13-oxa-3,6,10-triazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide
CID 156160050
2-ethyl-6-methoxy-N-[[4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 156160113

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]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide?
The IUPAC name of 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide (CID 165126375) is 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-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]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide?
The canonical SMILES for 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide is CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCCO3.
What is the InChIKey of 5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide?
The InChIKey is JOYYDVFWAABJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O5S/c1-2-16-21(32-12-19-18(10-20(32)30-16)37-7-8-38-19)22(34)28-11-14-3-4-17(15(24)9-14)33-6-5-31(13-29-33)39(35,36)23(25,26)27/h3-4,9-10,12-13H,2,5-8,11H2,1H3,(H,28,34).
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]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide?
5-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide has a molecular weight of 570.53 g/mol, XLogP of 2.65, 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]-10,13-dioxa-3,6-diazatricyclo[7.4.0.03,7]trideca-1,4,6,8-tetraene-4-carboxamide is sourced from PubChem (CID 165126375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).