4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

C28H24N6O — CID 139422829

About 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile

4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (PubChem CID 139422829) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
• PubChem CID: 139422829
• Molecular Formula: C28H24N6O
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.20
• IUPAC Name: 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile
• SMILES: Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)cnn3c2)cn1
• InChI: InChI=1S/C28H24N6O/c1-33-18-24(16-31-33)23-11-12-26-25(17-32-34(26)19-23)28(35)27(22-5-3-2-4-6-22)30-14-13-20-7-9-21(15-29)10-8-20/h2-12,16-19,27,30H,13-14H2,1H3/t27-/m0/s1
• InChIKey: DYJWRRZUNKSBCH-MHZLTWQESA-N
• XLogP: 4.36
• TPSA: 88.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

The IUPAC name of 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile (CID 139422829) is 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is Cn1cc(-c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)cnn3c2)cn1.

What is the InChIKey of 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

The InChIKey is DYJWRRZUNKSBCH-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24N6O/c1-33-18-24(16-31-33)23-11-12-26-25(17-32-34(26)19-23)28(35)27(22-5-3-2-4-6-22)30-14-13-20-7-9-21(15-29)10-8-20/h2-12,16-19,27,30H,13-14H2,1H3/t27-/m0/s1.

What are the key properties of 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile?

4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile has a molecular weight of 460.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(1S)-2-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-2-oxo-1-phenylethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 139422829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).