(2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide

C26H25F3N6O3S — CID 123540645

IUPAC(2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide
SMILESC=N/N=C(/CC)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12
InChIInChI=1S/C26H25F3N6O3S/c1-4-22(33-30-2)26(36)31-7-8-39(37,38)24-15-35(23-11-19(27)10-21(29)25(23)24)14-17-6-5-16(9-20(17)28)18-12-32-34(3)13-18/h5-6,9-13,15H,2,4,7-8,14H2,1,3H3,(H,31,36)/b33-22-
InChIKeyZBHYCWXUZUWYMN-NVMPUMLXSA-N
MW558.59 g/mol
LogP3.86
Rot. Bonds10

About (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide

(2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide (PubChem CID 123540645) has the molecular formula C26H25F3N6O3S and a molecular weight of 558.59 g/mol. Its IUPAC name is (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide.

Molecular Properties

Compound Name(2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide
PubChem CID123540645
Molecular FormulaC26H25F3N6O3S
Molecular Weight558.59 g/mol
Exact Mass558.17
IUPAC Name(2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide
SMILESC=N/N=C(/CC)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12
InChIInChI=1S/C26H25F3N6O3S/c1-4-22(33-30-2)26(36)31-7-8-39(37,38)24-15-35(23-11-19(27)10-21(29)25(23)24)14-17-6-5-16(9-20(17)28)18-12-32-34(3)13-18/h5-6,9-13,15H,2,4,7-8,14H2,1,3H3,(H,31,36)/b33-22-
InChIKeyZBHYCWXUZUWYMN-NVMPUMLXSA-N
XLogP3.86
TPSA110.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(12-fluoro-5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10(15),11,13-hexaen-16-yl)-N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]acetamide
CID 121272674
N-[(4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30560665
N-[[5-[4-(methylsulfonimidoyl)phenyl]-2-pyridinyl]methyl]-2-(5,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,10,12,14-hexaen-16-yl)acetamide
CID 155560443
N-cyclohexyl-2-[(1-ethyl-1H-indol-3-yl)sulfonyl]acetamide
CID 751500
2-((1-ethyl-1H-indol-3-yl)sulfonyl)-1-(indolin-1-yl)ethanone
CID 2053105
N-(2,5-dimethylphenyl)-2-((1-ethyl-1H-indol-3-yl)sulfonyl)acetamide
CID 2157580
1-(indolin-1-yl)-2-((1-propyl-1H-indol-3-yl)sulfonyl)ethanone
CID 3243140
2-{3-[(2-Fluorophenyl)methanesulfonyl]-1H-indol-1-YL}-N-[(4-methylphenyl)methyl]acetamide
CID 16021295
2-{3-[(4-Fluorophenyl)methanesulfonyl]-1H-indol-1-YL}-N-(3-methylbutyl)acetamide
CID 16021464
2-[6-[1-(4-fluorophenyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89962357
2-benzylsulfonyl-2-[5-fluoro-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
CID 89963199
US10947222, Example 54
CID 134534491

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide?
The IUPAC name of (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide (CID 123540645) is (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide.
What is the SMILES notation for (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide?
The canonical SMILES for (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide is C=N/N=C(/CC)C(=O)NCCS(=O)(=O)c1cn(Cc2ccc(-c3cnn(C)c3)cc2F)c2cc(F)cc(F)c12.
What is the InChIKey of (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide?
The InChIKey is ZBHYCWXUZUWYMN-NVMPUMLXSA-N. The full InChI is InChI=1S/C26H25F3N6O3S/c1-4-22(33-30-2)26(36)31-7-8-39(37,38)24-15-35(23-11-19(27)10-21(29)25(23)24)14-17-6-5-16(9-20(17)28)18-12-32-34(3)13-18/h5-6,9-13,15H,2,4,7-8,14H2,1,3H3,(H,31,36)/b33-22-.
What are the key properties of (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide?
(2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide has a molecular weight of 558.59 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[2-[4,6-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-3-yl]sulfonylethyl]-2-(methylidenehydrazinylidene)butanamide is sourced from PubChem (CID 123540645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).