[(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate

C25H27F4N5O5 — CID 57452248

About [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate

[(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 57452248) has the molecular formula C25H27F4N5O5 and a molecular weight of 553.51 g/mol. Its IUPAC name is [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 57452248
• Molecular Formula: C25H27F4N5O5
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.19
• IUPAC Name: [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4OC(=O)C(F)(F)F)CC3)c2)n[nH]c(=O)c1C
• InChI: InChI=1S/C25H27F4N5O5/c1-14-15(2)20(35)31-30-19(14)13-16-4-5-18(26)17(12-16)21(36)32-8-10-33(11-9-32)22(37)24(3)6-7-34(24)39-23(38)25(27,28)29/h4-5,12H,6-11,13H2,1-3H3,(H,31,35)/t24-/m1/s1
• InChIKey: RWRRIVJPRMDCOA-XMMPIXPASA-N
• XLogP: 1.89
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate (CID 57452248) is [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@@]4(C)CCN4OC(=O)C(F)(F)F)CC3)c2)n[nH]c(=O)c1C.

What is the InChIKey of [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is RWRRIVJPRMDCOA-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27F4N5O5/c1-14-15(2)20(35)31-30-19(14)13-16-4-5-18(26)17(12-16)21(36)32-8-10-33(11-9-32)22(37)24(3)6-7-34(24)39-23(38)25(27,28)29/h4-5,12H,6-11,13H2,1-3H3,(H,31,35)/t24-/m1/s1.

What are the key properties of [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate?

[(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 553.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]-2-methylazetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57452248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).