5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

C28H30N6O3 — CID 71569844

About 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile

5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71569844) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 71569844
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: N#Cc1cc(-c2c[nH]c3ncc(-c4cnn(CCN5CCOCC5)c4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C28H30N6O3/c29-15-21-13-20(1-2-27(21)37-24-3-9-35-10-4-24)26-18-31-28-25(26)14-22(16-30-28)23-17-32-34(19-23)6-5-33-7-11-36-12-8-33/h1-2,13-14,16-19,24H,3-12H2,(H,30,31)
• InChIKey: GALKPVIHTVLYBH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 101.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71569844) is 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2c[nH]c3ncc(-c4cnn(CCN5CCOCC5)c4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is GALKPVIHTVLYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c29-15-21-13-20(1-2-27(21)37-24-3-9-35-10-4-24)26-18-31-28-25(26)14-22(16-30-28)23-17-32-34(19-23)6-5-33-7-11-36-12-8-33/h1-2,13-14,16-19,24H,3-12H2,(H,30,31).

What are the key properties of 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile?

5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 498.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71569844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).