N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide

C27H25F3N4O6S — CID 57410578

IUPACN-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide
SMILESCC(C)c1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(CNS(C)(=O)=O)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N4O6S/c1-15(2)16-4-6-18(7-5-16)24(35)22-23(17-8-11-20(12-9-17)40-27(28,29)30)34(26(37)25(22)36)21-13-10-19(32-33-21)14-31-41(3,38)39/h4-13,15,22-23,31H,14H2,1-3H3
InChIKeyOUVPIUPGLCQADO-UHFFFAOYSA-N
MW590.58 g/mol
LogP3.70
Rot. Bonds9

About N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide

N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide (PubChem CID 57410578) has the molecular formula C27H25F3N4O6S and a molecular weight of 590.58 g/mol. Its IUPAC name is N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide
PubChem CID57410578
Molecular FormulaC27H25F3N4O6S
Molecular Weight590.58 g/mol
Exact Mass590.14
IUPAC NameN-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide
SMILESCC(C)c1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(CNS(C)(=O)=O)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N4O6S/c1-15(2)16-4-6-18(7-5-16)24(35)22-23(17-8-11-20(12-9-17)40-27(28,29)30)34(26(37)25(22)36)21-13-10-19(32-33-21)14-31-41(3,38)39/h4-13,15,22-23,31H,14H2,1-3H3
InChIKeyOUVPIUPGLCQADO-UHFFFAOYSA-N
XLogP3.70
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

US20230348426, Example 300
CID 169319008
N-{1-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-3-yl}-4-(trifluoromethyl)benzamide
CID 91887947
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-Ethynylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410454
1-(6-Methylpyridazin-3-yl)-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 57410455

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide (CID 57410578) is N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide is CC(C)c1ccc(C(=O)C2C(=O)C(=O)N(c3ccc(CNS(C)(=O)=O)nn3)C2c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?
The InChIKey is OUVPIUPGLCQADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O6S/c1-15(2)16-4-6-18(7-5-16)24(35)22-23(17-8-11-20(12-9-17)40-27(28,29)30)34(26(37)25(22)36)21-13-10-19(32-33-21)14-31-41(3,38)39/h4-13,15,22-23,31H,14H2,1-3H3.
What are the key properties of N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide?
N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide has a molecular weight of 590.58 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2,3-dioxo-4-(4-propan-2-ylbenzoyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]pyridazin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 57410578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).