2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile

C21H22FN3O — CID 6484053

IUPAC2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C21H22FN3O/c1-13-9-14(2)24-20(19(13)12-23)25-17-7-8-18(25)11-21(26,10-17)15-3-5-16(22)6-4-15/h3-6,9,17-18,26H,7-8,10-11H2,1-2H3
InChIKeyPYASCKKHBZJDNY-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.73
Rot. Bonds2

About 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 6484053) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID6484053
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C21H22FN3O/c1-13-9-14(2)24-20(19(13)12-23)25-17-7-8-18(25)11-21(26,10-17)15-3-5-16(22)6-4-15/h3-6,9,17-18,26H,7-8,10-11H2,1-2H3
InChIKeyPYASCKKHBZJDNY-UHFFFAOYSA-N
XLogP3.73
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 6484053) is 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is PYASCKKHBZJDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-13-9-14(2)24-20(19(13)12-23)25-17-7-8-18(25)11-21(26,10-17)15-3-5-16(22)6-4-15/h3-6,9,17-18,26H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 351.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 6484053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).