| Canonical Smiles | CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4.CS(=O)(=O)O.CS(=O)(=O)O |
|---|---|
| IUPAC Name | methanesulfonic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide |
| InChIKey | LEVIGHXVOVROGW-UHFFFAOYSA-N |
| INCHI | 1S/C29H27F3N6O.2CH4O3S/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38;2*1-5(2,3)4/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36);2*1H3,(H,2,3,4) |
| Isomeric SMILES | CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4.CS(=O)(=O)O.CS(=O)(=O)O |
| Molecular Weight | 724.77 |
| Reaxy-Rn | 23359326 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23359326&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Aromatic anilides |
| Direct Parent | Benzanilides |
| Alternative Parents | Trifluoromethylbenzenes p-Toluamides Benzamides Pyrazolopyridines Benzoyl derivatives Benzylamines Phenylmethylamines N-methylpiperazines Aralkylamines Pyridines and derivatives Pyrazoles Organosulfonic acids Sulfonyls Methanesulfonates Heteroaromatic compounds Alkanesulfonic acids Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds |
| Molecular Framework | Not available |
| Substituents | Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Pyrazolopyridine - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Toluene - N-alkylpiperazine - N-methylpiperazine - 1,4-diazinane - Piperazine - Pyridine - Methanesulfonate - Azole - Heteroaromatic compound - Pyrazole - Alkanesulfonic acid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Amine - Alkyl fluoride - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
| External Descriptors | Not available |
| Sensitivity | light & Moisture sensitive |
|---|---|
| Molecular Weight | 724.800 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 6 |
| Exact Mass | 724.196 Da |
| Monoisotopic Mass | 724.196 Da |
| Topological Polar Surface Area | 203.000 Ų |
| Heavy Atom Count | 49 |
| Formal Charge | 0 |
| Complexity | 1000.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 3 |
