Basic information
- Standard SMILES
COc1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C- InChIKey
HLCDTULFFZETLA-UHFFFAOYSA-N- Molecular formula
- C28H34F5N7O3
- Average molar mass
- 611.6 g/mol
- Monoisotopic mass
- 611.26432878
Names & identifiers
- Preferred name
- 4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-[1-(2,2,2-trifluoro-ethyl)-piperidin-4-yl]-benzamide
- IUPAC
- 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide
Names & synonyms
4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-3-methoxy-N-[1-(2,2,2-trifluoro-ethyl)-piperidin-4-yl]-benzamideSCHEMBL1559164
Database identifiers
- PubChem CID
- 44548922
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 977
Related reactions
2 records
Compound notes
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