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

C14H14F3N5O2 — CID 154825992

IUPAC5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNCCOc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)12-10(5-19-21-13(12)23)22-6-8-1-2-11(24-4-3-18)20-9(8)7-22/h1-2,5,12H,3-4,6-7,18H2
InChIKeyPKUBQNGKEICMMY-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.75
Rot. Bonds4

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

5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825992) has the molecular formula C14H14F3N5O2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825992
Molecular FormulaC14H14F3N5O2
Molecular Weight341.29 g/mol
Exact Mass341.11
IUPAC Name5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNCCOc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C14H14F3N5O2/c15-14(16,17)12-10(5-19-21-13(12)23)22-6-8-1-2-11(24-4-3-18)20-9(8)7-22/h1-2,5,12H,3-4,6-7,18H2
InChIKeyPKUBQNGKEICMMY-UHFFFAOYSA-N
XLogP1.75
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825992) is 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is NCCOc1ccc2c(n1)CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is PKUBQNGKEICMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O2/c15-14(16,17)12-10(5-19-21-13(12)23)22-6-8-1-2-11(24-4-3-18)20-9(8)7-22/h1-2,5,12H,3-4,6-7,18H2.
What are the key properties of 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 341.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminoethoxy)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).