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

C18H18F4N4O2 — CID 154825725

IUPAC5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C18H18F4N4O2/c1-25-3-2-12(9-25)28-15-5-11-8-26(7-10(11)4-13(15)19)14-6-23-24-17(27)16(14)18(20,21)22/h4-6,12,16H,2-3,7-9H2,1H3
InChIKeyCYGNJISBHYHEOL-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.24
Rot. Bonds3

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

5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825725) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825725
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C18H18F4N4O2/c1-25-3-2-12(9-25)28-15-5-11-8-26(7-10(11)4-13(15)19)14-6-23-24-17(27)16(14)18(20,21)22/h4-6,12,16H,2-3,7-9H2,1H3
InChIKeyCYGNJISBHYHEOL-UHFFFAOYSA-N
XLogP3.24
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825725) is 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN1CCC(Oc2cc3c(cc2F)CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1.
What is the InChIKey of 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is CYGNJISBHYHEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-25-3-2-12(9-25)28-15-5-11-8-26(7-10(11)4-13(15)19)14-6-23-24-17(27)16(14)18(20,21)22/h4-6,12,16H,2-3,7-9H2,1H3.
What are the key properties of 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 398.36 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(1-methylpyrrolidin-3-yl)oxy-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).