4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C19H21F3N4O2 — CID 146218601

IUPAC4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C[C@@H]1CCCO1)c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C19H21F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyNPLPSWKZLCINMO-ZDUSSCGKSA-N
MW394.40 g/mol
LogP2.92
Rot. Bonds4

About 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218601) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218601
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(C[C@@H]1CCCO1)c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2
InChIInChI=1S/C19H21F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyNPLPSWKZLCINMO-ZDUSSCGKSA-N
XLogP2.92
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

US10550105, Example 270
CID 154825947
US10550105, Example 298
CID 154825973
US10550105, Example 299
CID 154825974
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-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218590
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-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-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218601) is 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(C[C@@H]1CCCO1)c1cccc2c1CN(c1cn[nH]c(=O)c1C(F)(F)F)C2.
What is the InChIKey of 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is NPLPSWKZLCINMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-25(10-13-5-3-7-28-13)15-6-2-4-12-9-26(11-14(12)15)16-8-23-24-18(27)17(16)19(20,21)22/h2,4,6,8,13H,3,5,7,9-11H2,1H3,(H,24,27)/t13-/m0/s1.
What are the key properties of 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 394.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).