2'-Fluoro-4'-{[4-(trans-4-hydroxycyclohexyl)-5-oxo-7-propyl-4,5-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile

HCID 67009168

Notes Reactions

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Basic information

Standard SMILES: CCCc1c(Cc2ccc(-c3ccccc3C#N)c(F)c2)c(=O)n(C2CCC(O)CC2)c2ccnn12
InChIKey: JAYBXTHQSPQXDV-UHFFFAOYSA-N
Molecular formula: C29H29FN4O2
Average molar mass: 484.6 g/mol
Monoisotopic mass: 484.22745434

Names & identifiers

Preferred name: 2'-Fluoro-4'-{[4-(trans-4-hydroxycyclohexyl)-5-oxo-7-propyl-4,5-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile
IUPAC: 2-[2-fluoro-4-[[4-(4-hydroxycyclohexyl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

Names & synonyms

SCHEMBL1371722SCHEMBL1371724JAYBXTHQSPQXDV-HZCBDIJESA-N2'-fluoro-4'-{[4-(trans-4-hydroxycyclohexyl)-5-oxo-7-propyl-4,5-dihydropyrazolo[1,5-a]pyrimidin-6-yl]methyl}biphenyl-2-carbonitrile

Database identifiers

PubChem CID: 67009168

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 82.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 36
Formal charge: 0
Complexity: 876

Related reactions

1 records

New reaction record

HRID 115345As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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