4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile

C20H20FN3O — CID 155090463

IUPAC4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile
SMILESCC1(C)CNCC=C1c1cccc(C(O)c2ccc(C#N)cc2F)n1
InChIInChI=1S/C20H20FN3O/c1-20(2)12-23-9-8-15(20)17-4-3-5-18(24-17)19(25)14-7-6-13(11-22)10-16(14)21/h3-8,10,19,23,25H,9,12H2,1-2H3
InChIKeyMCXGUPQKNSYKHZ-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.19
Rot. Bonds3

About 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile

4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile (PubChem CID 155090463) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile
PubChem CID155090463
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile
SMILESCC1(C)CNCC=C1c1cccc(C(O)c2ccc(C#N)cc2F)n1
InChIInChI=1S/C20H20FN3O/c1-20(2)12-23-9-8-15(20)17-4-3-5-18(24-17)19(25)14-7-6-13(11-22)10-16(14)21/h3-8,10,19,23,25H,9,12H2,1-2H3
InChIKeyMCXGUPQKNSYKHZ-UHFFFAOYSA-N
XLogP3.19
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile with MolForge

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Related Compounds

3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile
CID 175531855
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
3-fluoro-4-[(1-fluorocyclohexyl)-hydroxymethyl]benzonitrile
CID 170152009
4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-formylbenzonitrile
CID 175531856
3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile
CID 114249895
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
4-(2,3-dihydroxypropylsulfanyl)-3-fluorobenzonitrile
CID 79014855
3-fluoro-4-[2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 107666090
3-fluoro-4-[2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666030
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile (CID 155090463) is 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile is CC1(C)CNCC=C1c1cccc(C(O)c2ccc(C#N)cc2F)n1.
What is the InChIKey of 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile?
The InChIKey is MCXGUPQKNSYKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-20(2)12-23-9-8-15(20)17-4-3-5-18(24-17)19(25)14-7-6-13(11-22)10-16(14)21/h3-8,10,19,23,25H,9,12H2,1-2H3.
What are the key properties of 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile?
4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile has a molecular weight of 337.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-2-pyridinyl]-hydroxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 155090463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).