4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C29H33F2N7O3S — CID 137288642

About 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288642) has the molecular formula C29H33F2N7O3S and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137288642
• Molecular Formula: C29H33F2N7O3S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CC(c1c(F)cccc1F)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(=O)(=O)N(C)C)cc2)CC1
• InChI: InChI=1S/C29H33F2N7O3S/c1-19(25-22(30)5-4-6-23(25)31)38-17-13-29(12-15-32,14-18-38)36-24-11-16-34-28(39)26(24)27(33)35-20-7-9-21(10-8-20)42(40,41)37(2)3/h4-11,16,19H,12-14,17-18H2,1-3H3,(H2,33,35)(H2,34,36,39)
• InChIKey: RKKVFXRPFNYRFI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 147.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	3.86
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-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288642) is 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CC(c1c(F)cccc1F)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(=O)(=O)N(C)C)cc2)CC1.

What is the InChIKey of 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is RKKVFXRPFNYRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c1-19(25-22(30)5-4-6-23(25)31)38-17-13-29(12-15-32,14-18-38)36-24-11-16-34-28(39)26(24)27(33)35-20-7-9-21(10-8-20)42(40,41)37(2)3/h4-11,16,19H,12-14,17-18H2,1-3H3,(H2,33,35)(H2,34,36,39).

What are the key properties of 4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 597.69 g/mol, XLogP of 3.86, 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-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).