2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone

C28H37N7O2 — CID 137464902

About 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone

2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone (PubChem CID 137464902) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
• PubChem CID: 137464902
• Molecular Formula: C28H37N7O2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.30
• IUPAC Name: 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone
• SMILES: CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)N(C(=O)CC2CNC2)C(C)(C)C1
• InChI: InChI=1S/C28H37N7O2/c1-27(2)12-21(13-28(3,4)35(27)26(37)10-18-14-29-15-18)34(5)25-9-8-23(32-33-25)22-7-6-19(11-24(22)36)20-16-30-31-17-20/h6-9,11,16-18,21,29,36H,10,12-15H2,1-5H3,(H,30,31)
• InChIKey: BTACEDREDURVIV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

The IUPAC name of 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone (CID 137464902) is 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone.

What is the SMILES notation for 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

The canonical SMILES for 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone is CN(c1ccc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1CC(C)(C)N(C(=O)CC2CNC2)C(C)(C)C1.

What is the InChIKey of 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

The InChIKey is BTACEDREDURVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-27(2)12-21(13-28(3,4)35(27)26(37)10-18-14-29-15-18)34(5)25-9-8-23(32-33-25)22-7-6-19(11-24(22)36)20-16-30-31-17-20/h6-9,11,16-18,21,29,36H,10,12-15H2,1-5H3,(H,30,31).

What are the key properties of 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone?

2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone has a molecular weight of 503.65 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-3-yl)-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-methylamino]-2,2,6,6-tetramethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 137464902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).