3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C18H20F3N7O — CID 126943777

IUPAC3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1ccc2nnc(CN3CCC(Cn4cnc(C(F)(F)F)cc4=O)CC3)n2n1
InChIInChI=1S/C18H20F3N7O/c1-12-2-3-15-23-24-16(28(15)25-12)10-26-6-4-13(5-7-26)9-27-11-22-14(8-17(27)29)18(19,20)21/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyWMEZRFBVVDMWHO-UHFFFAOYSA-N
MW407.40 g/mol
LogP1.92
Rot. Bonds4

About 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943777) has the molecular formula C18H20F3N7O and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943777
Molecular FormulaC18H20F3N7O
Molecular Weight407.40 g/mol
Exact Mass407.17
IUPAC Name3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1ccc2nnc(CN3CCC(Cn4cnc(C(F)(F)F)cc4=O)CC3)n2n1
InChIInChI=1S/C18H20F3N7O/c1-12-2-3-15-23-24-16(28(15)25-12)10-26-6-4-13(5-7-26)9-27-11-22-14(8-17(27)29)18(19,20)21/h2-3,8,11,13H,4-7,9-10H2,1H3
InChIKeyWMEZRFBVVDMWHO-UHFFFAOYSA-N
XLogP1.92
TPSA81.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one with MolForge

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Related Compounds

3-[[1-(cyclopentylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943751
3-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943467
6-tert-butyl-3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944683
3-[[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943482
3-[[1-[(2-cyclopropylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943582
3-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943687
3-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943532
6-tert-butyl-3-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126944433
3-[[1-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943646
3-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylmethyl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943556
3-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943720
3-[[1-(3-methylquinoxalin-2-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 126943508

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943777) is 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is Cc1ccc2nnc(CN3CCC(Cn4cnc(C(F)(F)F)cc4=O)CC3)n2n1.
What is the InChIKey of 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is WMEZRFBVVDMWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O/c1-12-2-3-15-23-24-16(28(15)25-12)10-26-6-4-13(5-7-26)9-27-11-22-14(8-17(27)29)18(19,20)21/h2-3,8,11,13H,4-7,9-10H2,1H3.
What are the key properties of 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 407.40 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).