[2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate

C25H20F3N5O5S — CID 123547932

IUPAC[2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCN1Cc2ccccc2C1(OC(=O)C(F)(F)F)C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIInChI=1S/C25H20F3N5O5S/c1-33-13-15-5-2-3-8-19(15)24(33,38-23(35)25(26,27)28)22(34)30-16-9-10-20-18(12-16)21(32-31-20)14-6-4-7-17(11-14)39(29,36)37/h2-12H,13H2,1H3,(H,30,34)(H,31,32)(H2,29,36,37)
InChIKeyJGZYZLAUILOGLZ-UHFFFAOYSA-N
MW559.53 g/mol
LogP3.22
Rot. Bonds5

About [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate

[2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 123547932) has the molecular formula C25H20F3N5O5S and a molecular weight of 559.53 g/mol. Its IUPAC name is [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID123547932
Molecular FormulaC25H20F3N5O5S
Molecular Weight559.53 g/mol
Exact Mass559.11
IUPAC Name[2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCN1Cc2ccccc2C1(OC(=O)C(F)(F)F)C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIInChI=1S/C25H20F3N5O5S/c1-33-13-15-5-2-3-8-19(15)24(33,38-23(35)25(26,27)28)22(34)30-16-9-10-20-18(12-16)21(32-31-20)14-6-4-7-17(11-14)39(29,36)37/h2-12H,13H2,1H3,(H,30,34)(H,31,32)(H2,29,36,37)
InChIKeyJGZYZLAUILOGLZ-UHFFFAOYSA-N
XLogP3.22
TPSA147.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.53
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate (CID 123547932) is [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate is CN1Cc2ccccc2C1(OC(=O)C(F)(F)F)C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1.
What is the InChIKey of [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is JGZYZLAUILOGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O5S/c1-33-13-15-5-2-3-8-19(15)24(33,38-23(35)25(26,27)28)22(34)30-16-9-10-20-18(12-16)21(32-31-20)14-6-4-7-17(11-14)39(29,36)37/h2-12H,13H2,1H3,(H,30,34)(H,31,32)(H2,29,36,37).
What are the key properties of [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate?
[2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 559.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[[3-(3-sulfamoylphenyl)-1H-indazol-5-yl]carbamoyl]-3H-isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 123547932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).