(2R,5S)-4-{2-[6-(1,1-Difluoro-propyl)-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridin-1-yl]-2-oxo-ethyl}-2-methyl-5-(2-oxo-pyrrolidin-1-ylmethyl)-piperazine-1-carboxylic acid tert-butyl ester
Basic information
- Standard SMILES
CCC(F)(F)c1cnc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CN1CCCC1=O)CC2(C)C- InChIKey
RJNWLSIQFAXQFQ-CTNGQTDRSA-N- Molecular formula
- C29H43F2N5O4
- Average molar mass
- 563.7 g/mol
- Monoisotopic mass
- 563.32831119
Names & identifiers
- Preferred name
- (2R,5S)-4-{2-[6-(1,1-Difluoro-propyl)-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridin-1-yl]-2-oxo-ethyl}-2-methyl-5-(2-oxo-pyrrolidin-1-ylmethyl)-piperazine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl (2R,5S)-4-[2-[6-(1,1-difluoropropyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]piperazine-1-carboxylate
Names & synonyms
(2R,5S)-4-{2-[6-(1,1-Difluoro-propyl)-3,3-dimethyl-2,3-dihydro-pyrrolo[3,2-b]pyridin-1-yl]-2-oxo-ethyl}-2-methyl-5-(2-oxo-pyrrolidin-1-ylmethyl)-piperazine-1-carboxylic acid tert-butyl esterSCHEMBL13732679
Database identifiers
- PubChem CID
- 70980486
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 86.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 971
Related reactions
1 records
Compound notes
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