5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C22H18FN3O4 — CID 19117528

About 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 19117528) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• PubChem CID: 19117528
• Molecular Formula: C22H18FN3O4
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.13
• IUPAC Name: 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
• SMILES: Cc1c(C(=O)C(C)Oc2ccc(F)cc2)c(O)n(Cc2cccnc2)c(=O)c1C#N
• InChI: InChI=1S/C22H18FN3O4/c1-13-18(10-24)21(28)26(12-15-4-3-9-25-11-15)22(29)19(13)20(27)14(2)30-17-7-5-16(23)6-8-17/h3-9,11,14,29H,12H2,1-2H3
• InChIKey: FBSSSSNEZVUPIF-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The IUPAC name of 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 19117528) is 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is Cc1c(C(=O)C(C)Oc2ccc(F)cc2)c(O)n(Cc2cccnc2)c(=O)c1C#N.

What is the InChIKey of 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

The InChIKey is FBSSSSNEZVUPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-13-18(10-24)21(28)26(12-15-4-3-9-25-11-15)22(29)19(13)20(27)14(2)30-17-7-5-16(23)6-8-17/h3-9,11,14,29H,12H2,1-2H3.

What are the key properties of 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?

5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 407.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluorophenoxy)propanoyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19117528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).