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

C20H20F4N4O3 — CID 175927058

IUPAC4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(=O)N1CCCC1COC1c2cc(F)ccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F4N4O3/c1-11(29)27-6-2-3-14(27)10-31-19-15-7-13(21)5-4-12(15)9-28(19)16-8-25-26-18(30)17(16)20(22,23)24/h4-5,7-8,14,19H,2-3,6,9-10H2,1H3,(H,26,30)
InChIKeyYLRQNLNMULOSKX-UHFFFAOYSA-N
MW440.40 g/mol
LogP2.97
Rot. Bonds4

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

4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 175927058) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID175927058
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC(=O)N1CCCC1COC1c2cc(F)ccc2CN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H20F4N4O3/c1-11(29)27-6-2-3-14(27)10-31-19-15-7-13(21)5-4-12(15)9-28(19)16-8-25-26-18(30)17(16)20(22,23)24/h4-5,7-8,14,19H,2-3,6,9-10H2,1H3,(H,26,30)
InChIKeyYLRQNLNMULOSKX-UHFFFAOYSA-N
XLogP2.97
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 175927058) is 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC(=O)N1CCCC1COC1c2cc(F)ccc2CN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is YLRQNLNMULOSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-11(29)27-6-2-3-14(27)10-31-19-15-7-13(21)5-4-12(15)9-28(19)16-8-25-26-18(30)17(16)20(22,23)24/h4-5,7-8,14,19H,2-3,6,9-10H2,1H3,(H,26,30).
What are the key properties of 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 440.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 175927058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).