3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile

C22H19FN4O2 — CID 58020223

IUPAC3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile
SMILESCOc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C22H19FN4O2/c1-29-19-6-5-17(21(23)20(19)16-4-2-3-14(7-16)9-24)8-15-10-25-22(26-11-15)27-12-18(28)13-27/h2-7,10-11,18,28H,8,12-13H2,1H3
InChIKeyYANVWKGDFOTBRJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.93
Rot. Bonds5

About 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile

3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile (PubChem CID 58020223) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile
PubChem CID58020223
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC Name3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile
SMILESCOc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C22H19FN4O2/c1-29-19-6-5-17(21(23)20(19)16-4-2-3-14(7-16)9-24)8-15-10-25-22(26-11-15)27-12-18(28)13-27/h2-7,10-11,18,28H,8,12-13H2,1H3
InChIKeyYANVWKGDFOTBRJ-UHFFFAOYSA-N
XLogP2.93
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile?
The IUPAC name of 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile (CID 58020223) is 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile.
What is the SMILES notation for 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile?
The canonical SMILES for 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile is COc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile?
The InChIKey is YANVWKGDFOTBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-29-19-6-5-17(21(23)20(19)16-4-2-3-14(7-16)9-24)8-15-10-25-22(26-11-15)27-12-18(28)13-27/h2-7,10-11,18,28H,8,12-13H2,1H3.
What are the key properties of 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile?
3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile has a molecular weight of 390.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]methyl]-6-methoxyphenyl]benzonitrile is sourced from PubChem (CID 58020223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).