5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C18H20F3N5O2 — CID 154825673

IUPAC5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(Oc2ccc3c(n2)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C18H20F3N5O2/c1-25-6-4-12(5-7-25)28-15-3-2-11-9-26(10-13(11)23-15)14-8-22-24-17(27)16(14)18(19,20)21/h2-3,8,12,16H,4-7,9-10H2,1H3
InChIKeyFXAHMZMKJSBDGS-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.88
Rot. Bonds3

About 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825673) has the molecular formula C18H20F3N5O2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825673
Molecular FormulaC18H20F3N5O2
Molecular Weight395.39 g/mol
Exact Mass395.16
IUPAC Name5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(Oc2ccc3c(n2)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C18H20F3N5O2/c1-25-6-4-12(5-7-25)28-15-3-2-11-9-26(10-13(11)23-15)14-8-22-24-17(27)16(14)18(19,20)21/h2-3,8,12,16H,4-7,9-10H2,1H3
InChIKeyFXAHMZMKJSBDGS-UHFFFAOYSA-N
XLogP2.88
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825673) is 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN1CCC(Oc2ccc3c(n2)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is FXAHMZMKJSBDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O2/c1-25-6-4-12(5-7-25)28-15-3-2-11-9-26(10-13(11)23-15)14-8-22-24-17(27)16(14)18(19,20)21/h2-3,8,12,16H,4-7,9-10H2,1H3.
What are the key properties of 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 395.39 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).