3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile

C29H24FN5O3 — CID 160739408

About 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile

3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 160739408) has the molecular formula C29H24FN5O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile
• PubChem CID: 160739408
• Molecular Formula: C29H24FN5O3
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.19
• IUPAC Name: 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Cc2ccc(-c3cnccc3C#N)cc2N2CC[C@H]2CO)n1
• InChI: InChI=1S/C29H24FN5O3/c1-38-27-4-2-3-23(30)28(27)29-33-11-8-24(34-29)26(37)14-19-6-5-18(22-16-32-10-7-20(22)15-31)13-25(19)35-12-9-21(35)17-36/h2-8,10-11,13,16,21,36H,9,12,14,17H2,1H3/t21-/m0/s1
• InChIKey: RVJKKKMHVKLILO-NRFANRHFSA-N
• XLogP: 4.22
• TPSA: 112.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile?

The IUPAC name of 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile (CID 160739408) is 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile.

What is the SMILES notation for 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile?

The canonical SMILES for 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile is COc1cccc(F)c1-c1nccc(C(=O)Cc2ccc(-c3cnccc3C#N)cc2N2CC[C@H]2CO)n1.

What is the InChIKey of 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile?

The InChIKey is RVJKKKMHVKLILO-NRFANRHFSA-N. The full InChI is InChI=1S/C29H24FN5O3/c1-38-27-4-2-3-23(30)28(27)29-33-11-8-24(34-29)26(37)14-19-6-5-18(22-16-32-10-7-20(22)15-31)13-25(19)35-12-9-21(35)17-36/h2-8,10-11,13,16,21,36H,9,12,14,17H2,1H3/t21-/m0/s1.

What are the key properties of 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile?

3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 509.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-oxoethyl]-3-[(2S)-2-(hydroxymethyl)azetidin-1-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 160739408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).