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

C27H33F4N5O5 — CID 87595410

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

[1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate (PubChem CID 87595410) has the molecular formula C27H33F4N5O5 and a molecular weight of 583.58 g/mol. Its IUPAC name is [1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate
• PubChem CID: 87595410
• Molecular Formula: C27H33F4N5O5
• Molecular Weight: 583.58 g/mol
• Exact Mass: 583.24
• IUPAC Name: [1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate
• SMILES: C[NH2+]C1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H32FN5O3.C2HF3O2/c1-16-17(2)22(32)29-28-21(16)15-18-6-7-20(26)19(14-18)23(33)30-10-12-31(13-11-30)24(34)25(27-3)8-4-5-9-25;3-2(4,5)1(6)7/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,29,32);(H,6,7)
• InChIKey: VXGNIPCOJBMYGF-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 143.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.58
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate (CID 87595410) is [1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate is C[NH2+]C1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CCCC1.O=C([O-])C(F)(F)F.

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

The InChIKey is VXGNIPCOJBMYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3.C2HF3O2/c1-16-17(2)22(32)29-28-21(16)15-18-6-7-20(26)19(14-18)23(33)30-10-12-31(13-11-30)24(34)25(27-3)8-4-5-9-25;3-2(4,5)1(6)7/h6-7,14,27H,4-5,8-13,15H2,1-3H3,(H,29,32);(H,6,7).

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

[1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate has a molecular weight of 583.58 g/mol, XLogP of 0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]cyclopentyl]-methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87595410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).