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

C20H22F6N6O4 — CID 146219249

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

4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146219249) has the molecular formula C20H22F6N6O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is 4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146219249
• Molecular Formula: C20H22F6N6O4
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.16
• IUPAC Name: 4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C20H22F6N6O4/c1-11(30-14-8-29-31-17(34)16(14)20(24,25)26)10-35-5-3-15(33)32-4-2-13(9-32)36-18-27-6-12(7-28-18)19(21,22)23/h6-8,11,13H,2-5,9-10H2,1H3,(H2,30,31,34)
• InChIKey: CALHYIUMYSZKSO-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146219249) is 4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)cn2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is CALHYIUMYSZKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N6O4/c1-11(30-14-8-29-31-17(34)16(14)20(24,25)26)10-35-5-3-15(33)32-4-2-13(9-32)36-18-27-6-12(7-28-18)19(21,22)23/h6-8,11,13H,2-5,9-10H2,1H3,(H2,30,31,34).

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

4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 524.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-oxo-3-[3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146219249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).