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

C20H20F4N4O3 — CID 154825720

IUPAC5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCCC1COc1cc2c(cc1F)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C20H20F4N4O3/c1-11(29)28-4-2-3-14(28)10-31-17-6-13-9-27(8-12(13)5-15(17)21)16-7-25-26-19(30)18(16)20(22,23)24/h5-7,14,18H,2-4,8-10H2,1H3
InChIKeyNEAMTYYPPRKYTH-UHFFFAOYSA-N
MW440.40 g/mol
LogP3.54
Rot. Bonds4

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

5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825720) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825720
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCC(=O)N1CCCC1COc1cc2c(cc1F)CN(C1=CN=NC(=O)C1C(F)(F)F)C2
InChIInChI=1S/C20H20F4N4O3/c1-11(29)28-4-2-3-14(28)10-31-17-6-13-9-27(8-12(13)5-15(17)21)16-7-25-26-19(30)18(16)20(22,23)24/h5-7,14,18H,2-4,8-10H2,1H3
InChIKeyNEAMTYYPPRKYTH-UHFFFAOYSA-N
XLogP3.54
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 138619142
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CID 154825668
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CID 154825669
CID 154825669
CID 154825670
CID 154825670
CID 154825671
CID 154825671
CID 154825672
CID 154825672
CID 154825687
CID 154825687
CID 154825688
CID 154825688
CID 154825689
CID 154825689
CID 154825690
CID 154825690
CID 154825718
CID 154825718
CID 154825719
CID 154825719

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825720) is 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CC(=O)N1CCCC1COc1cc2c(cc1F)CN(C1=CN=NC(=O)C1C(F)(F)F)C2.
What is the InChIKey of 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is NEAMTYYPPRKYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c1-11(29)28-4-2-3-14(28)10-31-17-6-13-9-27(8-12(13)5-15(17)21)16-7-25-26-19(30)18(16)20(22,23)24/h5-7,14,18H,2-4,8-10H2,1H3.
What are the key properties of 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 440.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1-acetylpyrrolidin-2-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).