2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine

C29H32FN9O — CID 134564625

About 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine

2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine (PubChem CID 134564625) has the molecular formula C29H32FN9O and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine
• PubChem CID: 134564625
• Molecular Formula: C29H32FN9O
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.27
• IUPAC Name: 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine
• SMILES: CCOc1ccc(-n2nc3c(C4CCN(Cc5cn(Cc6ccccn6)nn5)CC4)nnc(C)c3c2C)c(F)c1
• InChI: InChI=1S/C29H32FN9O/c1-4-40-24-8-9-26(25(30)15-24)39-20(3)27-19(2)32-34-28(29(27)35-39)21-10-13-37(14-11-21)16-23-18-38(36-33-23)17-22-7-5-6-12-31-22/h5-9,12,15,18,21H,4,10-11,13-14,16-17H2,1-3H3
• InChIKey: UVTZUFWTLWWBAC-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 99.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine?

The IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine (CID 134564625) is 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine.

What is the SMILES notation for 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine?

The canonical SMILES for 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine is CCOc1ccc(-n2nc3c(C4CCN(Cc5cn(Cc6ccccn6)nn5)CC4)nnc(C)c3c2C)c(F)c1.

What is the InChIKey of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine?

The InChIKey is UVTZUFWTLWWBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O/c1-4-40-24-8-9-26(25(30)15-24)39-20(3)27-19(2)32-34-28(29(27)35-39)21-10-13-37(14-11-21)16-23-18-38(36-33-23)17-22-7-5-6-12-31-22/h5-9,12,15,18,21H,4,10-11,13-14,16-17H2,1-3H3.

What are the key properties of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine?

2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine has a molecular weight of 541.64 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-7-[1-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 134564625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).