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

C18H21F4N5O — CID 171690329

IUPAC2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ncnc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)c1F
InChIInChI=1S/C18H21F4N5O/c1-11(2)16-15(19)17(24-10-23-16)26-7-5-12(6-8-26)9-27-14(28)4-3-13(25-27)18(20,21)22/h3-4,10-12H,5-9H2,1-2H3
InChIKeyDBDPBAQQQDBOPV-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.23
Rot. Bonds4

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

2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171690329) has the molecular formula C18H21F4N5O and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171690329
Molecular FormulaC18H21F4N5O
Molecular Weight399.39 g/mol
Exact Mass399.17
IUPAC Name2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ncnc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)c1F
InChIInChI=1S/C18H21F4N5O/c1-11(2)16-15(19)17(24-10-23-16)26-7-5-12(6-8-26)9-27-14(28)4-3-13(25-27)18(20,21)22/h3-4,10-12H,5-9H2,1-2H3
InChIKeyDBDPBAQQQDBOPV-UHFFFAOYSA-N
XLogP3.23
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.23
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)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171690329) is 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is CC(C)c1ncnc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)c1F.
What is the InChIKey of 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is DBDPBAQQQDBOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N5O/c1-11(2)16-15(19)17(24-10-23-16)26-7-5-12(6-8-26)9-27-14(28)4-3-13(25-27)18(20,21)22/h3-4,10-12H,5-9H2,1-2H3.
What are the key properties of 2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-(5-fluoro-6-propan-2-ylpyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 399.39 g/mol, XLogP of 3.23, 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)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171690329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).