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

C19H21F3N6O4S — CID 146218747

IUPAC2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
SMILESCC(COCCC(=O)N1CCC(Oc2ncc(C#N)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=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/h7-8,11-12H,2-5,9-10H2,1H3,(H2,26,27,30)
InChIKeyDGDQNHAXOAHVRR-UHFFFAOYSA-N
MW486.48 g/mol
LogP2.00
Rot. Bonds9

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

2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (PubChem CID 146218747) has the molecular formula C19H21F3N6O4S and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
PubChem CID146218747
Molecular FormulaC19H21F3N6O4S
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
SMILESCC(COCCC(=O)N1CCC(Oc2ncc(C#N)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=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/h7-8,11-12H,2-5,9-10H2,1H3,(H2,26,27,30)
InChIKeyDGDQNHAXOAHVRR-UHFFFAOYSA-N
XLogP2.00
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (CID 146218747) is 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is CC(COCCC(=O)N1CCC(Oc2ncc(C#N)s2)C1)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
The InChIKey is DGDQNHAXOAHVRR-UHFFFAOYSA-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/h7-8,11-12H,2-5,9-10H2,1H3,(H2,26,27,30).
What are the key properties of 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile has a molecular weight of 486.48 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]propoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146218747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).