N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid

C24H21F3N8O5S — CID 167854147

IUPACN-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cnn(C4CNC4)n3)cc2)c2[nH]cc(C#N)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N8O3S.C2HF3O2/c1-13-2-7-18(21-20(13)15(8-23)9-25-21)29-34(32,33)17-5-3-14(4-6-17)22(31)27-19-12-26-30(28-19)16-10-24-11-16;3-2(4,5)1(6)7/h2-7,9,12,16,24-25,29H,10-11H2,1H3,(H,27,28,31);(H,6,7)
InChIKeyGUMFAMZHOPJROD-UHFFFAOYSA-N
MW590.54 g/mol
LogP2.77
Rot. Bonds6

About N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid

N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 167854147) has the molecular formula C24H21F3N8O5S and a molecular weight of 590.54 g/mol. Its IUPAC name is N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID167854147
Molecular FormulaC24H21F3N8O5S
Molecular Weight590.54 g/mol
Exact Mass590.13
IUPAC NameN-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cnn(C4CNC4)n3)cc2)c2[nH]cc(C#N)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20N8O3S.C2HF3O2/c1-13-2-7-18(21-20(13)15(8-23)9-25-21)29-34(32,33)17-5-3-14(4-6-17)22(31)27-19-12-26-30(28-19)16-10-24-11-16;3-2(4,5)1(6)7/h2-7,9,12,16,24-25,29H,10-11H2,1H3,(H,27,28,31);(H,6,7)
InChIKeyGUMFAMZHOPJROD-UHFFFAOYSA-N
XLogP2.77
TPSA194.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.54
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]imidazol-1-yl]acetic acid
CID 167828382
1-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]ethylcarbamic acid
CID 170332020
4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]-N-(4,5,6,7-tetrahydro-1H-benzimidazol-2-ylmethyl)benzamide
CID 167807391
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-[(Z)-1,2-diaminoethenyl]benzenesulfonamide
CID 174263047
2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]pyrazol-1-yl]-N-(3,3-difluorocyclobutyl)acetamide
CID 155708771
N-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methyl]-1-ethyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carboxamide
CID 166431507
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-phenoxybenzenesulfonamide
CID 155116684
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-(1-fluoro-2-hydroxyethyl)pyrazole-4-sulfonamide
CID 155708776
N-(3-cyano-4-methyl-1H-indol-7-yl)-1-[(2R)-1-fluoropropan-2-yl]pyrazole-4-sulfonamide
CID 155193431
N-(3-cyano-4-methyl-1H-indol-7-yl)-2-(1,1-difluoroethyl)-1,3-thiazole-5-sulfonamide
CID 170949375
N-(3-cyano-4-methyl-1H-indol-7-yl)-4-(3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 164863806
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide
CID 164863649

Frequently Asked Questions

What is the IUPAC name of N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid (CID 167854147) is N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cnn(C4CNC4)n3)cc2)c2[nH]cc(C#N)c12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GUMFAMZHOPJROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3S.C2HF3O2/c1-13-2-7-18(21-20(13)15(8-23)9-25-21)29-34(32,33)17-5-3-14(4-6-17)22(31)27-19-12-26-30(28-19)16-10-24-11-16;3-2(4,5)1(6)7/h2-7,9,12,16,24-25,29H,10-11H2,1H3,(H,27,28,31);(H,6,7).
What are the key properties of N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid?
N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 590.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azetidin-3-yl)triazol-4-yl]-4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167854147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).