2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C16H17F4N5O — CID 171993504

IUPAC2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ncnc(N2CC(Cn3nc(C(F)(F)F)ccc3=O)C2)c1F
InChIInChI=1S/C16H17F4N5O/c1-9(2)14-13(17)15(22-8-21-14)24-5-10(6-24)7-25-12(26)4-3-11(23-25)16(18,19)20/h3-4,8-10H,5-7H2,1-2H3
InChIKeyRHYOBLVYRGVXIO-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.45
Rot. Bonds4

About 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171993504) has the molecular formula C16H17F4N5O and a molecular weight of 371.34 g/mol. Its IUPAC name is 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171993504
Molecular FormulaC16H17F4N5O
Molecular Weight371.34 g/mol
Exact Mass371.14
IUPAC Name2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ncnc(N2CC(Cn3nc(C(F)(F)F)ccc3=O)C2)c1F
InChIInChI=1S/C16H17F4N5O/c1-9(2)14-13(17)15(22-8-21-14)24-5-10(6-24)7-25-12(26)4-3-11(23-25)16(18,19)20/h3-4,8-10H,5-7H2,1-2H3
InChIKeyRHYOBLVYRGVXIO-UHFFFAOYSA-N
XLogP2.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171993504) is 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is CC(C)c1ncnc(N2CC(Cn3nc(C(F)(F)F)ccc3=O)C2)c1F.
What is the InChIKey of 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is RHYOBLVYRGVXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N5O/c1-9(2)14-13(17)15(22-8-21-14)24-5-10(6-24)7-25-12(26)4-3-11(23-25)16(18,19)20/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 371.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)azetidin-3-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171993504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).