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

C18H19F3N6O4S — CID 170222365

IUPAC2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(OC2CCN(C(=O)CCOCCNc3cn[nH]c(=O)c3C(F)(F)F)C2)s1
InChIInChI=1S/C18H19F3N6O4S/c19-18(20,21)15-13(9-25-26-16(15)29)23-3-6-30-5-2-14(28)27-4-1-11(10-27)31-17-24-8-12(7-22)32-17/h8-9,11H,1-6,10H2,(H2,23,26,29)
InChIKeyLXTHPOANZKMGKF-UHFFFAOYSA-N
MW472.45 g/mol
LogP1.62
Rot. Bonds9

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

2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (PubChem CID 170222365) has the molecular formula C18H19F3N6O4S and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]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]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
PubChem CID170222365
Molecular FormulaC18H19F3N6O4S
Molecular Weight472.45 g/mol
Exact Mass472.11
IUPAC Name2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(OC2CCN(C(=O)CCOCCNc3cn[nH]c(=O)c3C(F)(F)F)C2)s1
InChIInChI=1S/C18H19F3N6O4S/c19-18(20,21)15-13(9-25-26-16(15)29)23-3-6-30-5-2-14(28)27-4-1-11(10-27)31-17-24-8-12(7-22)32-17/h8-9,11H,1-6,10H2,(H2,23,26,29)
InChIKeyLXTHPOANZKMGKF-UHFFFAOYSA-N
XLogP1.62
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 51.62
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]ethoxy]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]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile (CID 170222365) is 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]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]ethoxy]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]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is N#Cc1cnc(OC2CCN(C(=O)CCOCCNc3cn[nH]c(=O)c3C(F)(F)F)C2)s1.
What is the InChIKey of 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
The InChIKey is LXTHPOANZKMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O4S/c19-18(20,21)15-13(9-25-26-16(15)29)23-3-6-30-5-2-14(28)27-4-1-11(10-27)31-17-24-8-12(7-22)32-17/h8-9,11H,1-6,10H2,(H2,23,26,29).
What are the key properties of 2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile?
2-[1-[3-[2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile has a molecular weight of 472.45 g/mol, XLogP of 1.62, 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]ethoxy]propanoyl]pyrrolidin-3-yl]oxy-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 170222365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).