(3aR,5R,6aR)-Isobutyl 5-(((3S*,4S*)-3-methoxytetrahydro-2H-pyran-4-yl)amino)-3a-(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)hexahydro-cyclopenta[c]pyrrole-2(1H)-carboxylate
Basic information
- Standard SMILES
CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CN(C(=O)OCC(C)C)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1- InChIKey
OFMVHBBUOMKBMH-VCGNZILWSA-N- Molecular formula
- C28H39F3N4O5
- Average molar mass
- 568.6 g/mol
- Monoisotopic mass
- 568.28725484
Names & identifiers
- Preferred name
- (3aR,5R,6aR)-Isobutyl 5-(((3S*,4S*)-3-methoxytetrahydro-2H-pyran-4-yl)amino)-3a-(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)hexahydro-cyclopenta[c]pyrrole-2(1H)-carboxylate
- IUPAC
- 2-methylpropyl (3aR,5R,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
Names & synonyms
SCHEMBL15422721OFMVHBBUOMKBMH-VCGNZILWSA-N(3aR,5R,6aR)-Isobutyl 5-(((3S*,4S*)-3-methoxytetrahydro-2H-pyran-4-yl)amino)-3a-(3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)hexahydro-cyclopenta[c]pyrrole-2(1H)-carboxylate
Database identifiers
- PubChem CID
- 89928869
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 93.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 923
Related reactions
1 records
Compound notes
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