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

C18H20F6N6O3S — CID 170222369

IUPAC4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCC(Nc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C18H20F6N6O3S/c19-17(20,21)12-8-26-16(34-12)28-10-1-4-30(9-10)13(31)2-5-33-6-3-25-11-7-27-29-15(32)14(11)18(22,23)24/h7-8,10H,1-6,9H2,(H,26,28)(H2,25,29,32)
InChIKeyUIMPPOAHKMEZCZ-UHFFFAOYSA-N
MW514.45 g/mol
LogP2.80
Rot. Bonds9

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

4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 170222369) has the molecular formula C18H20F6N6O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID170222369
Molecular FormulaC18H20F6N6O3S
Molecular Weight514.45 g/mol
Exact Mass514.12
IUPAC Name4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCC(Nc2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C18H20F6N6O3S/c19-17(20,21)12-8-26-16(34-12)28-10-1-4-30(9-10)13(31)2-5-33-6-3-25-11-7-27-29-15(32)14(11)18(22,23)24/h7-8,10H,1-6,9H2,(H,26,28)(H2,25,29,32)
InChIKeyUIMPPOAHKMEZCZ-UHFFFAOYSA-N
XLogP2.80
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 170222369) is 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCC(Nc2ncc(C(F)(F)F)s2)C1.
What is the InChIKey of 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UIMPPOAHKMEZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N6O3S/c19-17(20,21)12-8-26-16(34-12)28-10-1-4-30(9-10)13(31)2-5-33-6-3-25-11-7-27-29-15(32)14(11)18(22,23)24/h7-8,10H,1-6,9H2,(H,26,28)(H2,25,29,32).
What are the key properties of 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 514.45 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-oxo-3-[3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pyrrolidin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 170222369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).