2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol

C27H31N5O2 — CID 168895492

About 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol

2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol (PubChem CID 168895492) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol
• PubChem CID: 168895492
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol
• SMILES: COc1cc(-c2ccc(-c3ccc(C4CN(CC(C)(C)C)C4)nn3)c(O)c2)cc2cn(C)nc12
• InChI: InChI=1S/C27H31N5O2/c1-27(2,3)16-32-14-20(15-32)22-8-9-23(29-28-22)21-7-6-17(11-24(21)33)18-10-19-13-31(4)30-26(19)25(12-18)34-5/h6-13,20,33H,14-16H2,1-5H3
• InChIKey: KOTGKNJTVPUUMI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 76.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol?

The IUPAC name of 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol (CID 168895492) is 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol.

What is the SMILES notation for 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol?

The canonical SMILES for 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol is COc1cc(-c2ccc(-c3ccc(C4CN(CC(C)(C)C)C4)nn3)c(O)c2)cc2cn(C)nc12.

What is the InChIKey of 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol?

The InChIKey is KOTGKNJTVPUUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2,3)16-32-14-20(15-32)22-8-9-23(29-28-22)21-7-6-17(11-24(21)33)18-10-19-13-31(4)30-26(19)25(12-18)34-5/h6-13,20,33H,14-16H2,1-5H3.

What are the key properties of 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol?

2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol has a molecular weight of 457.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(2,2-dimethylpropyl)azetidin-3-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)phenol is sourced from PubChem (CID 168895492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).