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

C18H20F3N5O — CID 126865303

IUPAC6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)15-9-16(23-11-22-15)25-7-5-12(6-8-25)10-26-17(27)4-3-14(24-26)13-1-2-13/h3-4,9,11-13H,1-2,5-8,10H2
InChIKeyXXZWLBNEEABMDT-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.85
Rot. Bonds4

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

6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126865303) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126865303
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(C2CC2)nn1CC1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)15-9-16(23-11-22-15)25-7-5-12(6-8-25)10-26-17(27)4-3-14(24-26)13-1-2-13/h3-4,9,11-13H,1-2,5-8,10H2
InChIKeyXXZWLBNEEABMDT-UHFFFAOYSA-N
XLogP2.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one (CID 126865303) is 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one is O=c1ccc(C2CC2)nn1CC1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is XXZWLBNEEABMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)15-9-16(23-11-22-15)25-7-5-12(6-8-25)10-26-17(27)4-3-14(24-26)13-1-2-13/h3-4,9,11-13H,1-2,5-8,10H2.
What are the key properties of 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 379.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126865303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).