2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

C20H18F3N3O3S — CID 52992135

IUPAC2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-13(12-26-18(27)9-8-15(25-26)17-7-4-10-30-17)19(28)24-11-14-5-2-3-6-16(14)29-20(21,22)23/h2-10,13H,11-12H2,1H3,(H,24,28)
InChIKeyRZGZJZNXJCWOFB-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.82
Rot. Bonds7

About 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 52992135) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID52992135
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Name2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H18F3N3O3S/c1-13(12-26-18(27)9-8-15(25-26)17-7-4-10-30-17)19(28)24-11-14-5-2-3-6-16(14)29-20(21,22)23/h2-10,13H,11-12H2,1H3,(H,24,28)
InChIKeyRZGZJZNXJCWOFB-UHFFFAOYSA-N
XLogP3.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (CID 52992135) is 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is CC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is RZGZJZNXJCWOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-13(12-26-18(27)9-8-15(25-26)17-7-4-10-30-17)19(28)24-11-14-5-2-3-6-16(14)29-20(21,22)23/h2-10,13H,11-12H2,1H3,(H,24,28).
What are the key properties of 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 437.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 52992135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).