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

C45H55FN16O4 — CID 159238784

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

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 159238784) has the molecular formula C45H55FN16O4 and a molecular weight of 903.04 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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: 159238784
• Molecular Formula: C45H55FN16O4
• Molecular Weight: 903.04 g/mol
• Exact Mass: 902.46
• IUPAC Name: 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCNCC1
• InChI: InChI=1S/C27H31FN8O3.C18H24N8O/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;1-12-15(4-7-18(27)24-10-8-19-9-11-24)13(2)25(22-12)17-6-5-16-21-20-14(3)26(16)23-17/h5-6,8-9,15H,7,10-14,16H2,1-4H3;5-6,19H,4,7-11H2,1-3H3
• InChIKey: KTUOEYRUHFZVCB-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 203.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.04
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 159238784) is 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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.Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCNCC1.

What is the InChIKey of 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 KTUOEYRUHFZVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O3.C18H24N8O/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;1-12-15(4-7-18(27)24-10-8-19-9-11-24)13(2)25(22-12)17-6-5-16-21-20-14(3)26(16)23-17/h5-6,8-9,15H,7,10-14,16H2,1-4H3;5-6,19H,4,7-11H2,1-3H3.

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

3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 903.04 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-piperazin-1-ylpropan-1-one;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 159238784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).