5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C26H20F3N5O3S — CID 67411861

IUPAC5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cc(-c2cnc3ccc4ccc(N(Cc5ccccc5C(F)(F)F)S(N)(=O)=O)cc4c(=O)c3c2)cn1
InChIInChI=1S/C26H20F3N5O3S/c1-33-14-19(13-32-33)18-10-22-24(31-12-18)9-7-16-6-8-20(11-21(16)25(22)35)34(38(30,36)37)15-17-4-2-3-5-23(17)26(27,28)29/h2-14H,15H2,1H3,(H2,30,36,37)
InChIKeyDIOSAVLLWZFZEY-UHFFFAOYSA-N
MW539.54 g/mol
LogP4.38
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 67411861) has the molecular formula C26H20F3N5O3S and a molecular weight of 539.54 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID67411861
Molecular FormulaC26H20F3N5O3S
Molecular Weight539.54 g/mol
Exact Mass539.12
IUPAC Name5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCn1cc(-c2cnc3ccc4ccc(N(Cc5ccccc5C(F)(F)F)S(N)(=O)=O)cc4c(=O)c3c2)cn1
InChIInChI=1S/C26H20F3N5O3S/c1-33-14-19(13-32-33)18-10-22-24(31-12-18)9-7-16-6-8-20(11-21(16)25(22)35)34(38(30,36)37)15-17-4-2-3-5-23(17)26(27,28)29/h2-14H,15H2,1H3,(H2,30,36,37)
InChIKeyDIOSAVLLWZFZEY-UHFFFAOYSA-N
XLogP4.38
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 67411861) is 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cn1cc(-c2cnc3ccc4ccc(N(Cc5ccccc5C(F)(F)F)S(N)(=O)=O)cc4c(=O)c3c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is DIOSAVLLWZFZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O3S/c1-33-14-19(13-32-33)18-10-22-24(31-12-18)9-7-16-6-8-20(11-21(16)25(22)35)34(38(30,36)37)15-17-4-2-3-5-23(17)26(27,28)29/h2-14H,15H2,1H3,(H2,30,36,37).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 539.54 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-oxo-14-[sulfamoyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 67411861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).