11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

C24H25F4N7O4S — CID 165413713

IUPAC11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
SMILESCCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1)CCC3
InChIInChI=1S/C24H25F4N7O4S/c1-3-17-20(33-13-15-5-4-6-18(15)31-22(33)30-17)21(36)29-12-14-7-8-19(16(25)11-14)34-9-10-35(23(32-34)39-2)40(37,38)24(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,36)
InChIKeyVNMGXZRLZSDYMB-UHFFFAOYSA-N
MW583.57 g/mol
LogP2.74
Rot. Bonds6

About 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide

11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (PubChem CID 165413713) has the molecular formula C24H25F4N7O4S and a molecular weight of 583.57 g/mol. Its IUPAC name is 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.

Molecular Properties

Compound Name11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
PubChem CID165413713
Molecular FormulaC24H25F4N7O4S
Molecular Weight583.57 g/mol
Exact Mass583.16
IUPAC Name11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide
SMILESCCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1)CCC3
InChIInChI=1S/C24H25F4N7O4S/c1-3-17-20(33-13-15-5-4-6-18(15)31-22(33)30-17)21(36)29-12-14-7-8-19(16(25)11-14)34-9-10-35(23(32-34)39-2)40(37,38)24(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,36)
InChIKeyVNMGXZRLZSDYMB-UHFFFAOYSA-N
XLogP2.74
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide with MolForge

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Related Compounds

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CID 68063060
US9926282, Example 140
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CID 124171113
N-[[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methyl]-2,7-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide
CID 126710461
N-[[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]phenyl]methyl]-2,7-dimethyl-imidazo[1,2-a]pyridine-3-carboxamide
CID 126710497
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
CID 156160047
6-chloro-2-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-7-(methylamino)imidazo[1,2-a]pyridine-3-carboxamide
CID 156160055
6-chloro-2-ethyl-N-[[3-methyl-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 156160061
2-ethyl-N-[[4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
CID 156160067

Frequently Asked Questions

What is the IUPAC name of 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The IUPAC name of 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide (CID 165413713) is 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide.
What is the SMILES notation for 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The canonical SMILES for 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is CCc1nc2nc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C(OC)=N2)c(F)c1)CCC3.
What is the InChIKey of 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
The InChIKey is VNMGXZRLZSDYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N7O4S/c1-3-17-20(33-13-15-5-4-6-18(15)31-22(33)30-17)21(36)29-12-14-7-8-19(16(25)11-14)34-9-10-35(23(32-34)39-2)40(37,38)24(26,27)28/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,29,36).
What are the key properties of 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide?
11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide has a molecular weight of 583.57 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-N-[[3-fluoro-4-[3-methoxy-4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide is sourced from PubChem (CID 165413713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).