3'-Fluoro-4'-({4-[trans-4-(2-hydroxy-1-methylethoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

HCID 67010002

Notes Reactions

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Basic information

Standard SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2F)c(=O)n(C2CCC(OC(C)CO)CC2)c2ncnn12
InChIKey: PJQWUKLJAQDYMZ-UHFFFAOYSA-N
Molecular formula: C31H34FN5O3
Average molar mass: 543.6 g/mol

Names & identifiers

Preferred name: 3'-Fluoro-4'-({4-[trans-4-(2-hydroxy-1-methylethoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile
IUPAC: 2-[3-fluoro-4-[[4-[4-(1-hydroxypropan-2-yloxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

Names & synonyms

SCHEMBL1373707SCHEMBL1373710PJQWUKLJAQDYMZ-TTWGZAGKSA-N3'-fluoro-4'-({4-[trans-4-(2-hydroxy-1-methylethoxy)cyclohexyl]-5-oxo-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}methyl)biphenyl-2-carbonitrile

Database identifiers

PubChem CID: 67010002

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 9
Heavy atoms: 40
Formal charge: 0
Complexity: 960

Related reactions

2 records

New reaction record

HRID 662506As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1148085As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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