6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one

C17H20F3N5O — CID 126927739

IUPAC6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(c3nccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C17H20F3N5O/c1-16(2,3)12-4-5-14(26)25(23-12)10-11-8-24(9-11)15-21-7-6-13(22-15)17(18,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyMBIFTDFVESIXKM-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.49
Rot. Bonds3

About 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one (PubChem CID 126927739) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one
PubChem CID126927739
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CN(c3nccc(C(F)(F)F)n3)C2)n1
InChIInChI=1S/C17H20F3N5O/c1-16(2,3)12-4-5-14(26)25(23-12)10-11-8-24(9-11)15-21-7-6-13(22-15)17(18,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyMBIFTDFVESIXKM-UHFFFAOYSA-N
XLogP2.49
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one (CID 126927739) is 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CN(c3nccc(C(F)(F)F)n3)C2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
The InChIKey is MBIFTDFVESIXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-16(2,3)12-4-5-14(26)25(23-12)10-11-8-24(9-11)15-21-7-6-13(22-15)17(18,19)20/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one has a molecular weight of 367.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126927739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).