4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide

C20H17F3N4O3 — CID 30859887

IUPAC4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-7-5-15(6-8-16)25-18(28)4-2-12-27-19(29)10-9-17(26-27)14-3-1-11-24-13-14/h1,3,5-11,13H,2,4,12H2,(H,25,28)
InChIKeyBRNAGFYTASXCCK-UHFFFAOYSA-N
MW418.38 g/mol
LogP3.62
Rot. Bonds7

About 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide

4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (PubChem CID 30859887) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.

Molecular Properties

Compound Name4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
PubChem CID30859887
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
SMILESO=C(CCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-7-5-15(6-8-16)25-18(28)4-2-12-27-19(29)10-9-17(26-27)14-3-1-11-24-13-14/h1,3,5-11,13H,2,4,12H2,(H,25,28)
InChIKeyBRNAGFYTASXCCK-UHFFFAOYSA-N
XLogP3.62
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The IUPAC name of 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide (CID 30859887) is 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide.
What is the SMILES notation for 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The canonical SMILES for 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is O=C(CCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
The InChIKey is BRNAGFYTASXCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)30-16-7-5-15(6-8-16)25-18(28)4-2-12-27-19(29)10-9-17(26-27)14-3-1-11-24-13-14/h1,3,5-11,13H,2,4,12H2,(H,25,28).
What are the key properties of 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide?
4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide has a molecular weight of 418.38 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide is sourced from PubChem (CID 30859887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).