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

C31H39N7O3S — CID 144712869

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

4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144712869) has the molecular formula C31H39N7O3S and a molecular weight of 589.77 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 144712869
• Molecular Formula: C31H39N7O3S
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.28
• IUPAC Name: 4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CC(C)c1ccc(CN2CCC(CC#N)(Nc3cc[nH]c(=O)c3/C(N)=N/c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1
• InChI: InChI=1S/C31H39N7O3S/c1-22(2)24-7-5-23(6-8-24)21-38-19-15-31(14-17-32,16-20-38)36-27-13-18-34-30(39)28(27)29(33)35-25-9-11-26(12-10-25)42(40,41)37(3)4/h5-13,18,22H,14-16,19-21H2,1-4H3,(H2,33,35)(H2,34,36,39)
• InChIKey: OOGDZOXBGJSWJT-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 147.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	4.15
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-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 144712869) is 4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]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-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for 4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CC(C)c1ccc(CN2CCC(CC#N)(Nc3cc[nH]c(=O)c3/C(N)=N/c3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1.

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

The InChIKey is OOGDZOXBGJSWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O3S/c1-22(2)24-7-5-23(6-8-24)21-38-19-15-31(14-17-32,16-20-38)36-27-13-18-34-30(39)28(27)29(33)35-25-9-11-26(12-10-25)42(40,41)37(3)4/h5-13,18,22H,14-16,19-21H2,1-4H3,(H2,33,35)(H2,34,36,39).

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

4-[[4-(cyanomethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 589.77 g/mol, XLogP of 4.15, 10 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-propan-2-ylphenyl)methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).