1-[4-((2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-(1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidin-1-yl)-5-chloro-pyrimidin-2-yl]-piperidine-4-carboxylic acid
Completing data — refresh the page later to see the latest
Basic information
- Standard SMILES
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cn[nH]c3)cn2)CN1c1nc(N2CCC(C(=O)O)CC2)ncc1Cl- InChIKey
YIGDFSNPUWFDQZ-RPBOFIJWSA-N- Molecular formula
- C32H32ClF6N9O2
- Average molar mass
- 724.1 g/mol
- Monoisotopic mass
- 723.227168
Names & identifiers
- Preferred name
- 1-[4-((2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-(1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidin-1-yl)-5-chloro-pyrimidin-2-yl]-piperidine-4-carboxylic acid
- IUPAC
- 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid
Names & synonyms
1-[4-((2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-(1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidin-1-yl)-5-chloro-pyrimidin-2-yl]-piperidine-4-carboxylic acidSCHEMBL1722691
Database identifiers
- PubChem CID
- 59614411
Properties
Computed structural propertiesFilling in
- XLogP
- 6.5
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 9
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
1 records
Compound notes
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