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

C18H20F3N5O — CID 154825976

IUPAC5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNC1CCCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)16-15(7-23-24-17(16)27)26-8-11-3-1-5-14(13(11)10-26)25-6-2-4-12(22)9-25/h1,3,5,7,12,16H,2,4,6,8-10,22H2
InChIKeyUYHUHRHYNCCAOB-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.94
Rot. Bonds2

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

5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825976) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825976
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESNC1CCCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)16-15(7-23-24-17(16)27)26-8-11-3-1-5-14(13(11)10-26)25-6-2-4-12(22)9-25/h1,3,5,7,12,16H,2,4,6,8-10,22H2
InChIKeyUYHUHRHYNCCAOB-UHFFFAOYSA-N
XLogP2.94
TPSA74.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-(3-aminopiperidin-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 253
CID 154825930
US10550105, Example 281
CID 154825958
US10550105, Example 282
CID 154825959
US10550105, Example 284
CID 154825961
US10550105, Example 285
CID 154825962
US10550105, Example 290
CID 154825965
US10550105, Example 294
CID 154825969
US10550105, Example 295
CID 154825970

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825976) is 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is NC1CCCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)C1.
What is the InChIKey of 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is UYHUHRHYNCCAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)16-15(7-23-24-17(16)27)26-8-11-3-1-5-14(13(11)10-26)25-6-2-4-12(22)9-25/h1,3,5,7,12,16H,2,4,6,8-10,22H2.
What are the key properties of 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 379.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-aminopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).