N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide

C17H14F3N5O2S — CID 56766241

IUPACN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(-n2cccn2)nn1
InChIInChI=1S/C17H14F3N5O2S/c1-27-13-4-3-11(17(18,19)20)9-12(13)22-15(26)10-28-16-6-5-14(23-24-16)25-8-2-7-21-25/h2-9H,10H2,1H3,(H,22,26)
InChIKeyWMXBPQPAJDDVAQ-UHFFFAOYSA-N
MW409.39 g/mol
LogP3.42
Rot. Bonds6

About N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide

N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide (PubChem CID 56766241) has the molecular formula C17H14F3N5O2S and a molecular weight of 409.39 g/mol. Its IUPAC name is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
PubChem CID56766241
Molecular FormulaC17H14F3N5O2S
Molecular Weight409.39 g/mol
Exact Mass409.08
IUPAC NameN-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(-n2cccn2)nn1
InChIInChI=1S/C17H14F3N5O2S/c1-27-13-4-3-11(17(18,19)20)9-12(13)22-15(26)10-28-16-6-5-14(23-24-16)25-8-2-7-21-25/h2-9H,10H2,1H3,(H,22,26)
InChIKeyWMXBPQPAJDDVAQ-UHFFFAOYSA-N
XLogP3.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide?
The IUPAC name of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide (CID 56766241) is N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide?
The canonical SMILES for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide is COc1ccc(C(F)(F)F)cc1NC(=O)CSc1ccc(-n2cccn2)nn1.
What is the InChIKey of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide?
The InChIKey is WMXBPQPAJDDVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2S/c1-27-13-4-3-11(17(18,19)20)9-12(13)22-15(26)10-28-16-6-5-14(23-24-16)25-8-2-7-21-25/h2-9H,10H2,1H3,(H,22,26).
What are the key properties of N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide?
N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide has a molecular weight of 409.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-(6-pyrazol-1-ylpyridazin-3-yl)sulfanylacetamide is sourced from PubChem (CID 56766241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).