Basic information
- Standard SMILES
CC(C)(C)N1CCN(c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)[C@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)CC1- InChIKey
FFUMPRONLXUPJD-YPAWHYETSA-N- Molecular formula
- C29H38ClF2N5O4S
- Average molar mass
- 626.2 g/mol
Names & identifiers
- Preferred name
- (1R,2R,4R)-4-[4-(4-tert-Butyl-piperazin-1-yl)-2-chloro-benzenesulfonyl]-2-(3,3-difluoro-pyrrolidine-1-carbonyl)-cyclopentanecarboxylic acid (1-cyano-cyclopropyl)-amide
- IUPAC
- (1R,2R,4R)-4-[4-(4-tert-butylpiperazin-1-yl)-2-chlorophenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxamide
Names & synonyms
(1R,2R,4R)-4-[4-(4-tert-Butyl-piperazin-1-yl)-2-chloro-benzenesulfonyl]-2-(3,3-difluoro-pyrrolidine-1-carbonyl)-cyclopentanecarboxylic acid (1-cyano-cyclopropyl)-amideSCHEMBL1139613
Database identifiers
- PubChem CID
- 59619386
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
1 records
Compound notes
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