Basic information
- Standard SMILES
CCc1nnc2n1CCN(C(=O)C[C@@H](Cc1ccc(F)c(F)c1)NC(=O)OC(C)(C)C)C2- InChIKey
KAWQVKBVTQKAOP-OAHLLOKOSA-N- Molecular formula
- C22H29F2N5O3
- Average molar mass
- 449.5 g/mol
- Monoisotopic mass
- 449.22384613
Names & identifiers
- Preferred name
- 7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
- IUPAC
- tert-butyl N-[(2R)-1-(3,4-difluorophenyl)-4-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-oxobutan-2-yl]carbamate
Names & synonyms
SCHEMBL1509260KAWQVKBVTQKAOP-OAHLLOKOSA-N7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)-amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)-amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-alpha]pyrazine7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine7-[(3R)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoyl]-3-ethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-alpha]pyrazine
Database identifiers
- PubChem CID
- 11236256
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 89.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 662
Related reactions
7 records
Compound notes
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