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

C19H18F4N4O3 — CID 154825724

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

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

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Related Compounds

US10662159, Example 46
CID 138619129
US10662159, Example 49
CID 138619142
US10550105, Example 1
CID 154825668
US10550105, Example 2
CID 154825669
US10550105, Example 3
CID 154825670
US10550105, Example 4
CID 154825671
US10550105, Example 5
CID 154825672
US10550105, Example 19
CID 154825687
US10550105, Example 20
CID 154825688
US10550105, Example 21
CID 154825689
US10550105, Example 22
CID 154825690
US10550105, Example 49
CID 154825719

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).