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

C22H19F7N8O3 — CID 175531102

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

4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175531102) has the molecular formula C22H19F7N8O3 and a molecular weight of 576.43 g/mol. Its IUPAC name is 4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 175531102
• Molecular Formula: C22H19F7N8O3
• Molecular Weight: 576.43 g/mol
• Exact Mass: 576.15
• IUPAC Name: 4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(COc1ccnc(N2CCN(c3ncc(C(F)(F)F)cn3)CC2=O)c1F)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C22H19F7N8O3/c1-11(34-13-8-33-35-19(39)16(13)22(27,28)29)10-40-14-2-3-30-18(17(14)23)37-5-4-36(9-15(37)38)20-31-6-12(7-32-20)21(24,25)26/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,34,35,39)
• InChIKey: MIFZLBYKWYQUTF-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.43
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175531102) is 4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COc1ccnc(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-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is MIFZLBYKWYQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N8O3/c1-11(34-13-8-33-35-19(39)16(13)22(27,28)29)10-40-14-2-3-30-18(17(14)23)37-5-4-36(9-15(37)38)20-31-6-12(7-32-20)21(24,25)26/h2-3,6-8,11H,4-5,9-10H2,1H3,(H2,34,35,39).

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

4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 576.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-fluoro-2-[2-oxo-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-4-pyridinyl]oxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175531102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).