4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C19H21F6N5O4S — CID 146218696

About 4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218696) has the molecular formula C19H21F6N5O4S and a molecular weight of 529.46 g/mol. Its IUPAC name is 4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 146218696
• Molecular Formula: C19H21F6N5O4S
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.12
• IUPAC Name: 4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: CC(COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C19H21F6N5O4S/c1-10(28-12-6-27-29-16(32)15(12)19(23,24)25)9-33-5-3-14(31)30-4-2-11(8-30)34-17-26-7-13(35-17)18(20,21)22/h6-7,10-11H,2-5,8-9H2,1H3,(H2,28,29,32)
• InChIKey: WWULMIHUWRISHQ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	3.15
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)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218696) is 4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-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)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(COCCC(=O)N1CCC(Oc2ncc(C(F)(F)F)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is WWULMIHUWRISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N5O4S/c1-10(28-12-6-27-29-16(32)15(12)19(23,24)25)9-33-5-3-14(31)30-4-2-11(8-30)34-17-26-7-13(35-17)18(20,21)22/h6-7,10-11H,2-5,8-9H2,1H3,(H2,28,29,32).

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

4-[1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 529.46 g/mol, XLogP of 3.15, 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)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-ylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).