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

C17H18F3N5O — CID 154825981

IUPAC5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNC1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)15-14(6-22-23-16(15)26)25-7-10-2-1-3-13(12(10)9-25)24-5-4-11(21)8-24/h1-3,6,11,15H,4-5,7-9,21H2
InChIKeyHATKVVOUTUFDHQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.55
Rot. Bonds2

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

5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825981) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825981
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNC1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C17H18F3N5O/c18-17(19,20)15-14(6-22-23-16(15)26)25-7-10-2-1-3-13(12(10)9-25)24-5-4-11(21)8-24/h1-3,6,11,15H,4-5,7-9,21H2
InChIKeyHATKVVOUTUFDHQ-UHFFFAOYSA-N
XLogP2.55
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

US10550105, Example 178
CID 154825856
US10550105, Example 179
CID 154825857
US10550105, Example 205
CID 154825882
US10550105, Example 215
CID 154825892
US10550105, Example 281
CID 154825958
US10550105, Example 282
CID 154825959
US10550105, Example 284
CID 154825961
US10550105, Example 285
CID 154825962
US10550105, Example 295
CID 154825970
US10550105, Example 296
CID 154825971
US10550105, Example 297
CID 154825972
US10550105, Example 301
CID 154825976

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825981) is 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is NC1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1.
What is the InChIKey of 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is HATKVVOUTUFDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O/c18-17(19,20)15-14(6-22-23-16(15)26)25-7-10-2-1-3-13(12(10)9-25)24-5-4-11(21)8-24/h1-3,6,11,15H,4-5,7-9,21H2.
What are the key properties of 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 365.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-aminopyrrolidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).