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

C19H24F3N5O4S — CID 147630683

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

5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one (PubChem CID 147630683) has the molecular formula C19H24F3N5O4S and a molecular weight of 475.49 g/mol. Its IUPAC name is 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
• PubChem CID: 147630683
• Molecular Formula: C19H24F3N5O4S
• Molecular Weight: 475.49 g/mol
• Exact Mass: 475.15
• IUPAC Name: 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one
• SMILES: Cc1c(N[C@@H](C)COCCC(=O)N2CCC(Oc3ncc(C(F)(F)F)s3)C2)cn[nH]c1=O
• InChI: InChI=1S/C19H24F3N5O4S/c1-11(25-14-7-24-26-17(29)12(14)2)10-30-6-4-16(28)27-5-3-13(9-27)31-18-23-8-15(32-18)19(20,21)22/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,25,26,29)/t11-,13?/m0/s1
• InChIKey: GFQOFEOZPZQKIG-AMGKYWFPSA-N
• XLogP: 2.44
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.49
LogP ≤ 5	2.44
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 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one?

The IUPAC name of 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one (CID 147630683) is 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one.

What is the SMILES notation for 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one?

The canonical SMILES for 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one is Cc1c(N[C@@H](C)COCCC(=O)N2CCC(Oc3ncc(C(F)(F)F)s3)C2)cn[nH]c1=O.

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

The InChIKey is GFQOFEOZPZQKIG-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H24F3N5O4S/c1-11(25-14-7-24-26-17(29)12(14)2)10-30-6-4-16(28)27-5-3-13(9-27)31-18-23-8-15(32-18)19(20,21)22/h7-8,11,13H,3-6,9-10H2,1-2H3,(H2,25,26,29)/t11-,13?/m0/s1.

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

5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one has a molecular weight of 475.49 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[[(2S)-1-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]oxy]pyrrolidin-1-yl]propoxy]propan-2-yl]amino]-1H-pyridazin-6-one is sourced from PubChem (CID 147630683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).