1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C27H20F3N3O4 — CID 57410454

IUPAC1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESC#Cc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C27H20F3N3O4/c1-4-19-11-14-21(32-31-19)33-23(17-9-12-20(13-10-17)37-27(28,29)30)22(25(35)26(33)36)24(34)18-7-5-16(6-8-18)15(2)3/h1,5-15,22-23H,2-3H3
InChIKeyFBMXHNGHQJNGHZ-UHFFFAOYSA-N
MW507.47 g/mol
LogP4.64
Rot. Bonds6

About 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 57410454) has the molecular formula C27H20F3N3O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
PubChem CID57410454
Molecular FormulaC27H20F3N3O4
Molecular Weight507.47 g/mol
Exact Mass507.14
IUPAC Name1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
SMILESC#Cc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C27H20F3N3O4/c1-4-19-11-14-21(32-31-19)33-23(17-9-12-20(13-10-17)37-27(28,29)30)22(25(35)26(33)36)24(34)18-7-5-16(6-8-18)15(2)3/h1,5-15,22-23H,2-3H3
InChIKeyFBMXHNGHQJNGHZ-UHFFFAOYSA-N
XLogP4.64
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Methoxy-4-(4-methyl-benzoyl)-1-(6-methyl-pyridazin-3-yl)-5-(4-trifluoromethoxy-phenyl)-1,5-dihydro-pyrrol-2-one
CID 49855522
N-[4-(4-isopropyl-benzoyl)-1-(6-methyl-pyridazin-3-yl)-2-oxo-5(R)-(4-trifluoromethoxy-phenyl)-2,5-dihydro-1H-pyrrol-3-yl]-methanesulfonamide
CID 49856670
[3-(4-methylbenzoyl)-1-(6-methylpyridazin-3-yl)-5-oxo-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-4-yl] acetate
CID 49858211
4-amino-1-(6-methylpyridazin-3-yl)-3-(4-propan-2-ylbenzoyl)-2-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 49858402
4-(4-Propan-2-ylbenzoyl)-1-(6-propan-2-yloxypyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410327
1-(6-Methylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410328
1-(6-Phenylsulfanylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410329
1-[6-(2-Methoxyethoxy)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410330
1-(6-Methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410455
1-[6-(2-Methylpropyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410456
1-[6-(Morpholin-4-ylmethyl)pyridazin-3-yl]-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410458
1-(6-Ethylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410575

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 57410454) is 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is C#Cc1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(C(C)C)cc3)C2c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
The InChIKey is FBMXHNGHQJNGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4/c1-4-19-11-14-21(32-31-19)33-23(17-9-12-20(13-10-17)37-27(28,29)30)22(25(35)26(33)36)24(34)18-7-5-16(6-8-18)15(2)3/h1,5-15,22-23H,2-3H3.
What are the key properties of 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?
1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 507.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 57410454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).