2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile

C26H28FN5O2 — CID 159110489

About 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile

2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile (PubChem CID 159110489) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile
• PubChem CID: 159110489
• Molecular Formula: C26H28FN5O2
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.22
• IUPAC Name: 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile
• SMILES: CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(C#N)c(F)c1
• InChI: InChI=1S/C26H28FN5O2/c1-17(33)12-21(19-5-6-20(16-28)24(27)14-19)13-23-15-25(32(2)31-23)34-11-9-22-8-7-18-4-3-10-29-26(18)30-22/h5-8,14-15,21H,3-4,9-13H2,1-2H3,(H,29,30)/t21-/m1/s1
• InChIKey: LFVXNXNYUMMDIR-OAQYLSRUSA-N
• XLogP: 4.11
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?

The IUPAC name of 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile (CID 159110489) is 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile.

What is the SMILES notation for 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?

The canonical SMILES for 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile is CC(=O)C[C@H](Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1ccc(C#N)c(F)c1.

What is the InChIKey of 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?

The InChIKey is LFVXNXNYUMMDIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-17(33)12-21(19-5-6-20(16-28)24(27)14-19)13-23-15-25(32(2)31-23)34-11-9-22-8-7-18-4-3-10-29-26(18)30-22/h5-8,14-15,21H,3-4,9-13H2,1-2H3,(H,29,30)/t21-/m1/s1.

What are the key properties of 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile?

2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile has a molecular weight of 461.54 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[(2S)-1-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]-4-oxopentan-2-yl]benzonitrile is sourced from PubChem (CID 159110489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).