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

C26H29F4N5O5 — CID 68974363

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

[3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 68974363) has the molecular formula C26H29F4N5O5 and a molecular weight of 567.54 g/mol. Its IUPAC name is [3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 68974363
• Molecular Formula: C26H29F4N5O5
• Molecular Weight: 567.54 g/mol
• Exact Mass: 567.21
• IUPAC Name: [3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4CCCN(OC(=O)C(F)(F)F)C4)CC3)c2)n[nH]c(=O)c1C
• InChI: InChI=1S/C26H29F4N5O5/c1-15-16(2)22(36)32-31-21(15)13-17-5-6-20(27)19(12-17)24(38)34-10-8-33(9-11-34)23(37)18-4-3-7-35(14-18)40-25(39)26(28,29)30/h5-6,12,18H,3-4,7-11,13-14H2,1-2H3,(H,32,36)
• InChIKey: KGNGRTKUHIWJML-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 115.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate (CID 68974363) is [3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4CCCN(OC(=O)C(F)(F)F)C4)CC3)c2)n[nH]c(=O)c1C.

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

The InChIKey is KGNGRTKUHIWJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N5O5/c1-15-16(2)22(36)32-31-21(15)13-17-5-6-20(27)19(12-17)24(38)34-10-8-33(9-11-34)23(37)18-4-3-7-35(14-18)40-25(39)26(28,29)30/h5-6,12,18H,3-4,7-11,13-14H2,1-2H3,(H,32,36).

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

[3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 567.54 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]piperazine-1-carbonyl]piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68974363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).