3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide

C52H44F6N12O4S2 — CID 158404603

IUPAC3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2Cn2ccc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C26H23F3N6O2S.C26H21F3N6O2S/c2*27-26(28,29)24-14-20(35(33-24)19-5-3-4-18(13-19)25(30)31)15-34-11-10-17-12-16(8-9-22(17)34)21-6-1-2-7-23(21)38(32,36)37/h1-9,12-14H,10-11,15H2,(H3,30,31)(H2,32,36,37);1-14H,15H2,(H3,30,31)(H2,32,36,37)
InChIKeyGYNGTORYAZXANQ-UHFFFAOYSA-N
MW1079.13 g/mol
LogP8.54
Rot. Bonds12

About 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide

3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide (PubChem CID 158404603) has the molecular formula C52H44F6N12O4S2 and a molecular weight of 1079.13 g/mol. Its IUPAC name is 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
PubChem CID158404603
Molecular FormulaC52H44F6N12O4S2
Molecular Weight1079.13 g/mol
Exact Mass1078.30
IUPAC Name3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2Cn2ccc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1
InChIInChI=1S/C26H23F3N6O2S.C26H21F3N6O2S/c2*27-26(28,29)24-14-20(35(33-24)19-5-3-4-18(13-19)25(30)31)15-34-11-10-17-12-16(8-9-22(17)34)21-6-1-2-7-23(21)38(32,36)37/h1-9,12-14H,10-11,15H2,(H3,30,31)(H2,32,36,37);1-14H,15H2,(H3,30,31)(H2,32,36,37)
InChIKeyGYNGTORYAZXANQ-UHFFFAOYSA-N
XLogP8.54
TPSA263.87 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.13
LogP ≤ 58.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide with MolForge

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Related Compounds

2-[1-[[2-(3-ethanimidoylphenyl)-5-methylpyrazol-3-yl]methyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980825
2-[1-[1-(3-ethylphenyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980828
3-[2-methyl-5-[5-(2-sulfamoylphenyl)-2,3-dihydroindole-1-carbonyl]-1,3-thiazol-4-yl]benzenecarboximidamide
CID 22980849
1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid;hydrochloride
CID 89388222
1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 18549318
2-(3-carbamimidoylphenyl)-N,5-dimethyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10769921
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
3-[(E)-2-methyl-3-oxo-4-[7-(2-sulfamoylphenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]but-1-enyl]benzenecarboximidamide
CID 142166754
2-[1-[2-(3-ethylphenyl)-5-methylpyrazole-3-carbonyl]-2,3-dihydroindol-5-yl]benzenesulfonamide
CID 22980827
1-[3-(aminomethyl)phenyl]-N-[2-methyl-4-(2-sulfamoylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 54425407
3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide
CID 11431907
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-sulfamoylphenyl)cyclohexa-1,5-dien-1-yl]pyrazole-3-carboxamide
CID 89364500

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide?
The IUPAC name of 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide (CID 158404603) is 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2CN2CCc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.[H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2Cn2ccc3cc(-c4ccccc4S(N)(=O)=O)ccc32)c1.
What is the InChIKey of 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide?
The InChIKey is GYNGTORYAZXANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S.C26H21F3N6O2S/c2*27-26(28,29)24-14-20(35(33-24)19-5-3-4-18(13-19)25(30)31)15-34-11-10-17-12-16(8-9-22(17)34)21-6-1-2-7-23(21)38(32,36)37/h1-9,12-14H,10-11,15H2,(H3,30,31)(H2,32,36,37);1-14H,15H2,(H3,30,31)(H2,32,36,37).
What are the key properties of 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide?
3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide has a molecular weight of 1079.13 g/mol, XLogP of 8.54, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(2-sulfamoylphenyl)-2,3-dihydroindol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide;3-[5-[[5-(2-sulfamoylphenyl)indol-1-yl]methyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenecarboximidamide is sourced from PubChem (CID 158404603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).