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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C[C@H]1C[C@]1(c1noc(=O)[nH]1)n1c2c(cc(cc2)[C@H]2CCOC(C2)(C)C)cc1C(=O)N1CCc2nn(c(c2[C@@H]1C)n1ccn(c1=O)c1c(c2c(cc1)n(nc2)C)F)c1cc(c(c(c1)C)F)C |
|---|---|
| IUPAC Name | 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one |
| InChIKey | USUWIEBBBWHKNI-KHIFEHGGSA-N |
| INCHI | 1S/C48H48F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(58-16-15-57(46(58)63)37-11-10-36-33(41(37)50)24-51-55(36)7)39-28(4)56(14-12-34(39)53-60)43(61)38-21-31-20-29(30-13-17-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-52-45(62)65-54-44/h8-11,15-16,18-21,24,27-28,30H,12-14,17,22-23H2,1-7H3,(H,52,54,62)/t27-,28-,30-,48-/m0/s1 |
| Isomeric SMILES | C[C@H]1C[C@]1(C2=NOC(=O)N2)N3C4=C(C=C(C=C4)[C@H]5CCOC(C5)(C)C)C=C3C(=O)N6CCC7=NN(C(=C7[C@@H]6C)N8C=CN(C8=O)C9=C(C1=C(C=C9)N(N=C1)C)F)C1=CC(=C(C(=C1)C)F)C |
| PubChem CID | 137319706 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Indoles and derivatives |
| Subclass | Indolecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Indolecarboxamides and derivatives |
| Alternative Parents | Phenylpyrazoles N-alkylindoles Indoles Indazoles m-Xylenes Pyrrole carboxamides 2-heteroaryl carboxamides Fluorobenzenes Substituted pyrroles Oxanes N-substituted imidazoles Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds 1,2,4-oxadiazoles Ureas Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Indolecarboxamide derivative - Phenylpyrazole - N-alkylindole - Indole - Indazole - Benzopyrazole - 2-heteroaryl carboxamide - M-xylene - Xylene - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Halobenzene - Fluorobenzene - Benzenoid - Substituted pyrrole - Oxane - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrazole - Oxadiazole - Imidazole - Azole - 1,2,4-oxadiazole - Urea - Carboxamide group - Oxacycle - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Molecular Weight | 883.000 g/mol |
|---|---|
| XLogP3 | 6.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Exact Mass | 882.378 Da |
| Monoisotopic Mass | 882.378 Da |
| Topological Polar Surface Area | 144.000 Ų |
| Heavy Atom Count | 65 |
| Formal Charge | 0 |
| Complexity | 1950.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 | 1 |
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