6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one

C20H26F3N3O2 — CID 57399327

IUPAC6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NN(CC(F)(F)F)C(=O)CC2)cc1
InChIInChI=1S/C20H26F3N3O2/c1-15-4-2-11-25(15)12-3-13-28-17-7-5-16(6-8-17)18-9-10-19(27)26(24-18)14-20(21,22)23/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1
InChIKeyAUEHJIRPPASYIB-OAHLLOKOSA-N
MW397.44 g/mol
LogP3.83
Rot. Bonds7

About 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one

6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one (PubChem CID 57399327) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one
PubChem CID57399327
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NN(CC(F)(F)F)C(=O)CC2)cc1
InChIInChI=1S/C20H26F3N3O2/c1-15-4-2-11-25(15)12-3-13-28-17-7-5-16(6-8-17)18-9-10-19(27)26(24-18)14-20(21,22)23/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1
InChIKeyAUEHJIRPPASYIB-OAHLLOKOSA-N
XLogP3.83
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one (CID 57399327) is 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one is C[C@@H]1CCCN1CCCOc1ccc(C2=NN(CC(F)(F)F)C(=O)CC2)cc1.
What is the InChIKey of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
The InChIKey is AUEHJIRPPASYIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-15-4-2-11-25(15)12-3-13-28-17-7-5-16(6-8-17)18-9-10-19(27)26(24-18)14-20(21,22)23/h5-8,15H,2-4,9-14H2,1H3/t15-/m1/s1.
What are the key properties of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one?
6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one has a molecular weight of 397.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(2,2,2-trifluoroethyl)-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 57399327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).