≥97% 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 | CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N |
|---|---|
| IUPAC Name | tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate |
| InChIKey | QDGJKKNXEBCNJI-OAHLLOKOSA-N |
| INCHI | 1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)/t15-/m1/s1 |
| Isomeric SMILES | C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N |
| Alternate CAS | 877399-51-4 |
| PubChem CID | 49765979 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridines and derivatives |
| Subclass | Pyrazolylpyridines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolylpyridines |
| Alternative Parents | Piperidinecarboxylic acids Dichlorobenzenes Alkyl aryl ethers Aminopyridines and derivatives Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Pyrazoles Carbamate esters Heteroaromatic compounds Tertiary amines Azacyclic compounds Hydrocarbon derivatives Primary amines Organic oxides Organochlorides Organofluorides Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 3-pyrazolylpyridine - Piperidinecarboxylic acid - 1,3-dichlorobenzene - Alkyl aryl ether - Aminopyridine - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Imidolactam - Benzenoid - Monocyclic benzene moiety - Piperidine - Pyrazole - Heteroaromatic compound - Azole - Carbamic acid ester - Tertiary amine - Ether - Azacycle - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond. |
| External Descriptors | Not available |
| Molecular Weight | 550.400 g/mol |
|---|---|
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 549.171 Da |
| Monoisotopic Mass | 549.171 Da |
| Topological Polar Surface Area | 95.500 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 769.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
