tert-Butyl 4-[3-({4-methyl-3-[6-(1H-pyrazol-4-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-carbamoyl)-5-(pentafluoro-lambda6-sulphanyl)phenyl]piperazin-1-carboxylate
Basic information
- Standard SMILES
Cc1ccc(NC(=O)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(S(F)(F)(F)(F)F)c2)cc1-n1ccn2nc(-c3cn[nH]c3)cc12- InChIKey
HKZPXBSGXLHSFK-UHFFFAOYSA-N- Molecular formula
- C31H33F5N8O3S
- Average molar mass
- 692.7 g/mol
- Monoisotopic mass
- 692.23164893
Names & identifiers
- Preferred name
- tert-Butyl 4-[3-({4-methyl-3-[6-(1H-pyrazol-4-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-carbamoyl)-5-(pentafluoro-lambda6-sulphanyl)phenyl]piperazin-1-carboxylate
- IUPAC
- tert-butyl 4-[3-[[4-methyl-3-[6-(1H-pyrazol-4-yl)imidazo[2,1-e]pyrazol-1-yl]phenyl]carbamoyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-1-carboxylate
Names & synonyms
SCHEMBL15131553HKZPXBSGXLHSFK-UHFFFAOYSA-Ntert-Butyl 4-[3-({4-methyl-3-[6-(1H-pyrazol-4-yl)-1H-imidazo[1,2-b]pyrazol-1-yl]phenyl}-carbamoyl)-5-(pentafluoro-lambda6-sulphanyl)phenyl]piperazin-1-carboxylate
Database identifiers
- PubChem CID
- 136409111
Properties
Computed structural properties
- XLogP
- 7
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,200
Related reactions
2 records
Compound notes
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