4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C25H30F3N7O4S — CID 137288638

About 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288638) has the molecular formula C25H30F3N7O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137288638
• Molecular Formula: C25H30F3N7O4S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.20
• IUPAC Name: 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CN(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)CCC(F)(F)F)CC3)cc[nH]c2=O)cc1
• InChI: InChI=1S/C25H30F3N7O4S/c1-34(2)40(38,39)18-5-3-17(4-6-18)32-22(30)21-19(8-14-31-23(21)37)33-24(10-13-29)11-15-35(16-12-24)20(36)7-9-25(26,27)28/h3-6,8,14H,7,9-12,15-16H2,1-2H3,(H2,30,32)(H2,31,33,37)
• InChIKey: LLGDCCNWRWQWHR-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 164.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288638) is 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CN(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)CCC(F)(F)F)CC3)cc[nH]c2=O)cc1.

What is the InChIKey of 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is LLGDCCNWRWQWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O4S/c1-34(2)40(38,39)18-5-3-17(4-6-18)32-22(30)21-19(8-14-31-23(21)37)33-24(10-13-29)11-15-35(16-12-24)20(36)7-9-25(26,27)28/h3-6,8,14H,7,9-12,15-16H2,1-2H3,(H2,30,32)(H2,31,33,37).

What are the key properties of 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 581.62 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).