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

C26H25F6N7O3 — CID 146218612

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

5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one (PubChem CID 146218612) has the molecular formula C26H25F6N7O3 and a molecular weight of 597.52 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one
• PubChem CID: 146218612
• Molecular Formula: C26H25F6N7O3
• Molecular Weight: 597.52 g/mol
• Exact Mass: 597.19
• IUPAC Name: 5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one
• SMILES: O=C(c1cccc(OCC2CCCN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C26H25F6N7O3/c27-25(28,29)17-12-33-24(34-13-17)38-9-7-37(8-10-38)23(41)16-3-1-5-19(11-16)42-15-18-4-2-6-39(18)20-14-35-36-22(40)21(20)26(30,31)32/h1,3,5,11-14,18H,2,4,6-10,15H2,(H,36,40)
• InChIKey: OIQKWGDBFRWFRX-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one (CID 146218612) is 5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one.

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

The canonical SMILES for 5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one is O=C(c1cccc(OCC2CCCN2c2cn[nH]c(=O)c2C(F)(F)F)c1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

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

The InChIKey is OIQKWGDBFRWFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N7O3/c27-25(28,29)17-12-33-24(34-13-17)38-9-7-37(8-10-38)23(41)16-3-1-5-19(11-16)42-15-18-4-2-6-39(18)20-14-35-36-22(40)21(20)26(30,31)32/h1,3,5,11-14,18H,2,4,6-10,15H2,(H,36,40).

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

5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one has a molecular weight of 597.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-4-[2-[[3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenoxy]methyl]pyrrolidin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 146218612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).