methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate

C27H31FN8O3 — CID 139510472

About methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate

methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 139510472) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate
• PubChem CID: 139510472
• Molecular Formula: C27H31FN8O3
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.25
• IUPAC Name: methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate
• SMILES: COC(=O)c1ccc(CN2CCN(C(=O)CCc3c(C)nn(-c4ccc5nnc(C)n5n4)c3C)CC2)cc1F
• InChI: InChI=1S/C27H31FN8O3/c1-17-21(18(2)35(31-17)25-9-8-24-30-29-19(3)36(24)32-25)7-10-26(37)34-13-11-33(12-14-34)16-20-5-6-22(23(28)15-20)27(38)39-4/h5-6,8-9,15H,7,10-14,16H2,1-4H3
• InChIKey: FCRSAJZKCIIZEO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 110.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate?

The IUPAC name of methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate (CID 139510472) is methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate.

What is the SMILES notation for methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate?

The canonical SMILES for methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CN2CCN(C(=O)CCc3c(C)nn(-c4ccc5nnc(C)n5n4)c3C)CC2)cc1F.

What is the InChIKey of methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate?

The InChIKey is FCRSAJZKCIIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-17-21(18(2)35(31-17)25-9-8-24-30-29-19(3)36(24)32-25)7-10-26(37)34-13-11-33(12-14-34)16-20-5-6-22(23(28)15-20)27(38)39-4/h5-6,8-9,15H,7,10-14,16H2,1-4H3.

What are the key properties of methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate?

methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 534.60 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]propanoyl]piperazin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 139510472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).