4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C19H22F3N5O — CID 146218590

IUPAC4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C)C1CCN(c2cccc3c2CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)C1
InChIInChI=1S/C19H22F3N5O/c1-25(2)13-6-7-26(10-13)15-5-3-4-12-9-27(11-14(12)15)16-8-23-24-18(28)17(16)19(20,21)22/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,24,28)
InChIKeySUROFCMCZQXRGM-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.45
Rot. Bonds3

About 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218590) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218590
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C)C1CCN(c2cccc3c2CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)C1
InChIInChI=1S/C19H22F3N5O/c1-25(2)13-6-7-26(10-13)15-5-3-4-12-9-27(11-14(12)15)16-8-23-24-18(28)17(16)19(20,21)22/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,24,28)
InChIKeySUROFCMCZQXRGM-UHFFFAOYSA-N
XLogP2.45
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 285
CID 154825962
US10550105, Example 306
CID 154825981
4-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218485
4-[4-(dimethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218548
4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218601
4-[4-[methyl(oxolan-2-ylmethyl)amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218602
4-[4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218617
4-(4-pyrrolidin-1-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218671
4-(4-amino-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218698
4-(4-morpholin-4-yl-1,3-dihydroisoindol-2-yl)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218714
N-[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-4-yl]acetamide
CID 146218737
4-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218839

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218590) is 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(C)C1CCN(c2cccc3c2CN(c2cn[nH]c(=O)c2C(F)(F)F)C3)C1.
What is the InChIKey of 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is SUROFCMCZQXRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-25(2)13-6-7-26(10-13)15-5-3-4-12-9-27(11-14(12)15)16-8-23-24-18(28)17(16)19(20,21)22/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,24,28).
What are the key properties of 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 393.41 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).