2D structurePubChem CID 137528262
Identité
Berotralstat
CAS 1809010-50-1 · C30H26F4N6O
01Identité
| Lazychem ID | LC-101127 |
|---|---|
| CAS RN | 1809010-50-1 |
| PubChem CID | 137528262 |
| Molecular formula | C30H26F4N6O |
| Molecular weight | 562.6 g/mol |
| IUPAC name | 1-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
| InChIKey | UXNXMBYCBRBRFD-MUUNZHRXSA-N |
02Structure et stéréochimie
2D structurePubChem CID 137528262
The parsed structure contains 5 rings, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre, contains at least one halogen atom. These statements are calculated from the published structure string.
| Defined stereocentres | 1 |
|---|---|
| Ring count | 5 |
| Secondary amines | 1 |
| Tertiary amines | 0 |
| SMILES | C1CC1CN[C@@H](C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC(=C5)C#N |
|---|---|
| InChI | Non indiqué |
03Stereochemistry
The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.
Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction
Published same-connectivity configurations
1 recordThese records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.
No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.
Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.
04Statut en Inde
Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.
05Noms et relations
API et médicament parent
Non indiqué
Noms et relations
- Berotralstat
- 1809010-50-1
- BCX7353
- XZA0KB1BDQ
- 1-[3-(aminomethyl)phenyl]-N-{5-[(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl]-2-fluorophenyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
- 2-[3-(aminomethyl)phenyl]-N-[5-[(R)-(3-cyanophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
- DTXSID401336676
- 1H-Pyrazole-5-carboxamide, 1-(3-(aminomethyl)phenyl)-N-(5-((R)-(3-cyanophenyl)((cyclopropylmethyl)amino)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-
- berotralstatum
- RefChem:57390
- DTXCID501766911
- Berotralstat [INN]
06Sources
- S01PubChem CID 137528262
Structure and machine-readable chemical identifiers.