5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C18H14F3N5O2 — CID 154825682

IUPAC5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccnc(OCc4cccnc4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)15-14(7-24-25-16(15)27)26-8-12-3-5-23-17(13(12)9-26)28-10-11-2-1-4-22-6-11/h1-7,15H,8-10H2
InChIKeyVPFKJIYXMMSSEB-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.38
Rot. Bonds4

About 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825682) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825682
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Name5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3ccnc(OCc4cccnc4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H14F3N5O2/c19-18(20,21)15-14(7-24-25-16(15)27)26-8-12-3-5-23-17(13(12)9-26)28-10-11-2-1-4-22-6-11/h1-7,15H,8-10H2
InChIKeyVPFKJIYXMMSSEB-UHFFFAOYSA-N
XLogP3.38
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825682) is 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3ccnc(OCc4cccnc4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is VPFKJIYXMMSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c19-18(20,21)15-14(7-24-25-16(15)27)26-8-12-3-5-23-17(13(12)9-26)28-10-11-2-1-4-22-6-11/h1-7,15H,8-10H2.
What are the key properties of 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 389.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(pyridin-3-ylmethoxy)-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).