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5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C19H18F4N4O3 — CID 154825724

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C19H18F4N4O3/c1-10(28)26-3-2-13(9-26)30-16-5-12-8-27(7-11(12)4-14(16)20)15-6-24-25-18(29)17(15)19(21,22)23/h4-6,13,17H,2-3,7-9H2,1H3
InChIKeyKYPIKWQGVURKQW-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.15
Rot. Bonds3

About 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825724) has the molecular formula C19H18F4N4O3 and a molecular weight of 426.37 g/mol. Its IUPAC name is 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825724
Molecular FormulaC19H18F4N4O3
Molecular Weight426.37 g/mol
Exact Mass426.13
IUPAC Name5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C19H18F4N4O3/c1-10(28)26-3-2-13(9-26)30-16-5-12-8-27(7-11(12)4-14(16)20)15-6-24-25-18(29)17(15)19(21,22)23/h4-6,13,17H,2-3,7-9H2,1H3
InChIKeyKYPIKWQGVURKQW-UHFFFAOYSA-N
XLogP3.15
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825724) is 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1.
What is the InChIKey of 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is KYPIKWQGVURKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O3/c1-10(28)26-3-2-13(9-26)30-16-5-12-8-27(7-11(12)4-14(16)20)15-6-24-25-18(29)17(15)19(21,22)23/h4-6,13,17H,2-3,7-9H2,1H3.
What are the key properties of 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 426.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-acetylpyrrolidin-3-yl)oxy-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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