4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H20F7N7O3 — CID 175531195

About 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175531195) has the molecular formula C23H20F7N7O3 and a molecular weight of 575.45 g/mol. Its IUPAC name is 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175531195
• Molecular Formula: C23H20F7N7O3
• Molecular Weight: 575.45 g/mol
• Exact Mass: 575.15
• IUPAC Name: 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(COc1cccc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2=O)c1F)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H20F7N7O3/c1-12(34-14-9-33-35-20(39)18(14)23(28,29)30)11-40-16-4-2-3-15(19(16)24)37-6-5-36(10-17(37)38)21-31-7-13(8-32-21)22(25,26)27/h2-4,7-9,12H,5-6,10-11H2,1H3,(H2,34,35,39)
• InChIKey: IABMDIDKGDSGEO-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.45
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175531195) is 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COc1cccc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2=O)c1F)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is IABMDIDKGDSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F7N7O3/c1-12(34-14-9-33-35-20(39)18(14)23(28,29)30)11-40-16-4-2-3-15(19(16)24)37-6-5-36(10-17(37)38)21-31-7-13(8-32-21)22(25,26)27/h2-4,7-9,12H,5-6,10-11H2,1H3,(H2,34,35,39).

What are the key properties of 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 575.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-fluoro-3-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]phenoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175531195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).