4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one

C26H24F4N2O4 — CID 158638226

IUPAC4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCC(C)(O)[C@@H](CC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O)C1CC1
InChIInChI=1S/C26H24F4N2O4/c1-25(2,35)21(15-6-7-15)14-23(33)20-13-22(16-8-10-19(11-9-16)36-26(28,29)30)31-32(24(20)34)18-5-3-4-17(27)12-18/h3-5,8-13,15,21,35H,6-7,14H2,1-2H3/t21-/m0/s1
InChIKeyIAARCFQKFONGQK-NRFANRHFSA-N
MW504.48 g/mol
LogP5.31
Rot. Bonds8

About 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one

4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one (PubChem CID 158638226) has the molecular formula C26H24F4N2O4 and a molecular weight of 504.48 g/mol. Its IUPAC name is 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one
PubChem CID158638226
Molecular FormulaC26H24F4N2O4
Molecular Weight504.48 g/mol
Exact Mass504.17
IUPAC Name4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCC(C)(O)[C@@H](CC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O)C1CC1
InChIInChI=1S/C26H24F4N2O4/c1-25(2,35)21(15-6-7-15)14-23(33)20-13-22(16-8-10-19(11-9-16)36-26(28,29)30)31-32(24(20)34)18-5-3-4-17(27)12-18/h3-5,8-13,15,21,35H,6-7,14H2,1-2H3/t21-/m0/s1
InChIKeyIAARCFQKFONGQK-NRFANRHFSA-N
XLogP5.31
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
The IUPAC name of 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one (CID 158638226) is 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one is CC(C)(O)[C@@H](CC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nn(-c2cccc(F)c2)c1=O)C1CC1.
What is the InChIKey of 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
The InChIKey is IAARCFQKFONGQK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24F4N2O4/c1-25(2,35)21(15-6-7-15)14-23(33)20-13-22(16-8-10-19(11-9-16)36-26(28,29)30)31-32(24(20)34)18-5-3-4-17(27)12-18/h3-5,8-13,15,21,35H,6-7,14H2,1-2H3/t21-/m0/s1.
What are the key properties of 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one has a molecular weight of 504.48 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-cyclopropyl-4-hydroxy-4-methylpentanoyl]-2-(3-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 158638226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).