5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C19H21F3N4O2 — CID 154825959

IUPAC5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(c1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2)C1CCOCC1
InChIInChI=1S/C19H21F3N4O2/c1-25(13-5-7-28-8-6-13)15-4-2-3-12-10-26(11-14(12)15)16-9-23-24-18(27)17(16)19(20,21)22/h2-4,9,13,17H,5-8,10-11H2,1H3
InChIKeyLFIZRHFQSDAKFX-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.63
Rot. Bonds3

About 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825959) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825959
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(c1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2)C1CCOCC1
InChIInChI=1S/C19H21F3N4O2/c1-25(13-5-7-28-8-6-13)15-4-2-3-12-10-26(11-14(12)15)16-9-23-24-18(27)17(16)19(20,21)22/h2-4,9,13,17H,5-8,10-11H2,1H3
InChIKeyLFIZRHFQSDAKFX-UHFFFAOYSA-N
XLogP3.63
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

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Related Compounds

1-[1'-(oxan-4-ylmethyl)-6-(trifluoromethyl)spiro[3H-indole-2,4'-piperidine]-1-yl]ethanone
CID 156015090
US10550105, Example 26
CID 154825694
US10550105, Example 178
CID 154825856
US10550105, Example 179
CID 154825857
US10550105, Example 215
CID 154825892
US10550105, Example 270
CID 154825947
US10550105, Example 281
CID 154825958
US10550105, Example 284
CID 154825961
US10550105, Example 285
CID 154825962
US10550105, Example 290
CID 154825965
US10550105, Example 301
CID 154825976
US10550105, Example 302
CID 154825977

Frequently Asked Questions

What is the IUPAC name of 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825959) is 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN(c1cccc2c1CN(C1=CN=NC(=O)C1C(F)(F)F)C2)C1CCOCC1.
What is the InChIKey of 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is LFIZRHFQSDAKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-25(13-5-7-28-8-6-13)15-4-2-3-12-10-26(11-14(12)15)16-9-23-24-18(27)17(16)19(20,21)22/h2-4,9,13,17H,5-8,10-11H2,1H3.
What are the key properties of 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 394.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[methyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).