4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C17H17FN2O2 — CID 168584774

IUPAC4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(F)cc2COC(C)C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H17FN2O2/c1-10(2)22-9-12-7-13(18)4-5-14(12)15-6-11(3)20-17(21)16(15)8-19/h4-7,10H,9H2,1-3H3,(H,20,21)
InChIKeyFORXUNMPLTWNSB-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.29
Rot. Bonds4

About 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168584774) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168584774
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(F)cc2COC(C)C)c(C#N)c(=O)[nH]1
InChIInChI=1S/C17H17FN2O2/c1-10(2)22-9-12-7-13(18)4-5-14(12)15-6-11(3)20-17(21)16(15)8-19/h4-7,10H,9H2,1-3H3,(H,20,21)
InChIKeyFORXUNMPLTWNSB-UHFFFAOYSA-N
XLogP3.29
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168584774) is 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(F)cc2COC(C)C)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is FORXUNMPLTWNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-10(2)22-9-12-7-13(18)4-5-14(12)15-6-11(3)20-17(21)16(15)8-19/h4-7,10H,9H2,1-3H3,(H,20,21).
What are the key properties of 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 300.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(propan-2-yloxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168584774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).