5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride

C25H28ClF2N7O2 — CID 156699341

About 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride

5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride (PubChem CID 156699341) has the molecular formula C25H28ClF2N7O2 and a molecular weight of 532.00 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride.

Molecular Properties

• Compound Name: 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
• PubChem CID: 156699341
• Molecular Formula: C25H28ClF2N7O2
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.20
• IUPAC Name: 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride
• SMILES: CC1(C)CC(n2nnc3cc(-c4ccc(-c5ccnc(OC(F)F)c5)cc4O)nnc32)CC(C)(C)N1.Cl
• InChI: InChI=1S/C25H27F2N7O2.ClH/c1-24(2)12-16(13-25(3,4)32-24)34-22-19(30-33-34)11-18(29-31-22)17-6-5-14(9-20(17)35)15-7-8-28-21(10-15)36-23(26)27;/h5-11,16,23,32,35H,12-13H2,1-4H3;1H
• InChIKey: GRHGNZPYJFAKTE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?

The IUPAC name of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride (CID 156699341) is 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride.

What is the SMILES notation for 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?

The canonical SMILES for 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride is CC1(C)CC(n2nnc3cc(-c4ccc(-c5ccnc(OC(F)F)c5)cc4O)nnc32)CC(C)(C)N1.Cl.

What is the InChIKey of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?

The InChIKey is GRHGNZPYJFAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7O2.ClH/c1-24(2)12-16(13-25(3,4)32-24)34-22-19(30-33-34)11-18(29-31-22)17-6-5-14(9-20(17)35)15-7-8-28-21(10-15)36-23(26)27;/h5-11,16,23,32,35H,12-13H2,1-4H3;1H.

What are the key properties of 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride?

5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride has a molecular weight of 532.00 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(difluoromethoxy)-4-pyridinyl]-2-[3-(2,2,6,6-tetramethylpiperidin-4-yl)triazolo[4,5-c]pyridazin-6-yl]phenol;hydrochloride is sourced from PubChem (CID 156699341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).