2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile

C19H21F3N6O4S — CID 154826451

About 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile

2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (PubChem CID 154826451) has the molecular formula C19H21F3N6O4S and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
• PubChem CID: 154826451
• Molecular Formula: C19H21F3N6O4S
• Molecular Weight: 486.48 g/mol
• Exact Mass: 486.13
• IUPAC Name: 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
• SMILES: C[C@@H](COCCC(=O)N1CCC(Oc2ncc(C#N)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F
• InChI: InChI=1S/C19H21F3N6O4S/c1-11(26-14-8-25-27-17(30)16(14)19(20,21)22)10-31-5-3-15(29)28-4-2-12(9-28)32-18-24-7-13(6-23)33-18/h7-8,11-12,16H,2-5,9-10H2,1H3,(H,27,30)/b26-14+/t11-,12?,16?/m0/s1
• InChIKey: SCCGAQOKOXWJST-DTIFELAUSA-N
• XLogP: 1.52
• TPSA: 129.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.48
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (CID 154826451) is 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is C[C@@H](COCCC(=O)N1CCC(Oc2ncc(C#N)s2)C1)/N=C1\C=NNC(=O)C1C(F)(F)F.

What is the InChIKey of 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?

The InChIKey is SCCGAQOKOXWJST-DTIFELAUSA-N. The full InChI is InChI=1S/C19H21F3N6O4S/c1-11(26-14-8-25-27-17(30)16(14)19(20,21)22)10-31-5-3-15(29)28-4-2-12(9-28)32-18-24-7-13(6-23)33-18/h7-8,11-12,16H,2-5,9-10H2,1H3,(H,27,30)/b26-14+/t11-,12?,16?/m0/s1.

What are the key properties of 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?

2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile has a molecular weight of 486.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[(2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-ylidene]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 154826451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).