2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one

C18H23F3N6O — CID 126931096

IUPAC2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESCC(C)n1nc(N2CCCCC2CNc2nccc(C(F)(F)F)n2)ccc1=O
InChIInChI=1S/C18H23F3N6O/c1-12(2)27-16(28)7-6-15(25-27)26-10-4-3-5-13(26)11-23-17-22-9-8-14(24-17)18(19,20)21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,24)
InChIKeyFKEHZSNKHMVGCZ-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.10
Rot. Bonds5

About 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one

2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 126931096) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
PubChem CID126931096
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC Name2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESCC(C)n1nc(N2CCCCC2CNc2nccc(C(F)(F)F)n2)ccc1=O
InChIInChI=1S/C18H23F3N6O/c1-12(2)27-16(28)7-6-15(25-27)26-10-4-3-5-13(26)11-23-17-22-9-8-14(24-17)18(19,20)21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,24)
InChIKeyFKEHZSNKHMVGCZ-UHFFFAOYSA-N
XLogP3.10
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[[[4-(dimethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931127
2-propan-2-yl-6-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126931158
3-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-1H-pyridazin-6-one
CID 126930411
N-[[1-(6-oxo-1-propan-2-ylpyridazin-3-yl)piperidin-2-yl]methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 126931000
6-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931106
6-[2-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931111
2-propan-2-yl-6-[2-[(pyrido[3,4-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126931249
2-propan-2-yl-6-[2-[(7H-purin-6-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126931091
6-[2-[[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931098
6-[2-[[(4-methylphthalazin-1-yl)amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931157
6-[2-[[(2-cyclopropylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931232
6-[2-[[(2-methylpyrazol-3-yl)methylamino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931168

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one (CID 126931096) is 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one is CC(C)n1nc(N2CCCCC2CNc2nccc(C(F)(F)F)n2)ccc1=O.
What is the InChIKey of 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is FKEHZSNKHMVGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-12(2)27-16(28)7-6-15(25-27)26-10-4-3-5-13(26)11-23-17-22-9-8-14(24-17)18(19,20)21/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,22,23,24).
What are the key properties of 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 396.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 126931096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).