N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide

C19H17F3N6O2S — CID 50846881

IUPACN-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide
SMILESCCNC(=O)c1cn(-c2ccc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nn2)cn1
InChIInChI=1S/C19H17F3N6O2S/c1-2-23-18(30)14-9-28(11-24-14)15-6-7-17(27-26-15)31-10-16(29)25-13-5-3-4-12(8-13)19(20,21)22/h3-9,11H,2,10H2,1H3,(H,23,30)(H,25,29)
InChIKeyHZPVRRXNSWNLDS-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.16
Rot. Bonds7

About N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide

N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide (PubChem CID 50846881) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide
PubChem CID50846881
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC NameN-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide
SMILESCCNC(=O)c1cn(-c2ccc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nn2)cn1
InChIInChI=1S/C19H17F3N6O2S/c1-2-23-18(30)14-9-28(11-24-14)15-6-7-17(27-26-15)31-10-16(29)25-13-5-3-4-12(8-13)19(20,21)22/h3-9,11H,2,10H2,1H3,(H,23,30)(H,25,29)
InChIKeyHZPVRRXNSWNLDS-UHFFFAOYSA-N
XLogP3.16
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide?
The IUPAC name of N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide (CID 50846881) is N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide is CCNC(=O)c1cn(-c2ccc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nn2)cn1.
What is the InChIKey of N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide?
The InChIKey is HZPVRRXNSWNLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c1-2-23-18(30)14-9-28(11-24-14)15-6-7-17(27-26-15)31-10-16(29)25-13-5-3-4-12(8-13)19(20,21)22/h3-9,11H,2,10H2,1H3,(H,23,30)(H,25,29).
What are the key properties of N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide?
N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylpyridazin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 50846881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).