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

C18H20F3N5O3 — CID 154825991

IUPAC5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(OCCN4CCOCC4)nc3C2)C1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)16-14(9-22-24-17(16)27)26-10-12-1-2-15(23-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9,16H,3-8,10-11H2
InChIKeySTQQSYJUQZORDO-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.12
Rot. Bonds5

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

5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825991) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825991
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccc(OCCN4CCOCC4)nc3C2)C1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)16-14(9-22-24-17(16)27)26-10-12-1-2-15(23-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9,16H,3-8,10-11H2
InChIKeySTQQSYJUQZORDO-UHFFFAOYSA-N
XLogP2.12
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825991) is 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3ccc(OCCN4CCOCC4)nc3C2)C1C(F)(F)F.
What is the InChIKey of 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is STQQSYJUQZORDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)16-14(9-22-24-17(16)27)26-10-12-1-2-15(23-13(12)11-26)29-8-5-25-3-6-28-7-4-25/h1-2,9,16H,3-8,10-11H2.
What are the key properties of 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 411.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-morpholin-4-ylethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).