4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C26H28F3N7O3 — CID 146219236

About 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219236) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 g/mol. Its IUPAC name is 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146219236
• Molecular Formula: C26H28F3N7O3
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: Cc1cnc(N2CCN(C(=O)c3cccc(OCC4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1
• InChI: InChI=1S/C26H28F3N7O3/c1-17-13-30-25(31-14-17)35-10-8-34(9-11-35)24(38)18-4-2-6-20(12-18)39-16-19-5-3-7-36(19)21-15-32-33-23(37)22(21)26(27,28)29/h2,4,6,12-15,19H,3,5,7-11,16H2,1H3,(H,33,37)
• InChIKey: OQNPREUEFZMQOK-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219236) is 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1cnc(N2CCN(C(=O)c3cccc(OCC4CCCN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1.

What is the InChIKey of 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is OQNPREUEFZMQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/c1-17-13-30-25(31-14-17)35-10-8-34(9-11-35)24(38)18-4-2-6-20(12-18)39-16-19-5-3-7-36(19)21-15-32-33-23(37)22(21)26(27,28)29/h2,4,6,12-15,19H,3,5,7-11,16H2,1H3,(H,33,37).

What are the key properties of 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 543.55 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[4-(5-methylpyrimidin-2-yl)piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).