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

C29H32F3N7O3S — CID 137288777

IUPAC4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc[nH]c2=O)cc1
InChIInChI=1S/C29H32F3N7O3S/c1-38(2)43(41,42)23-9-7-22(8-10-23)36-26(34)25-24(11-16-35-27(25)40)37-28(12-15-33)13-17-39(18-14-28)19-20-3-5-21(6-4-20)29(30,31)32/h3-11,16H,12-14,17-19H2,1-2H3,(H2,34,36)(H2,35,37,40)
InChIKeyBHTOSQZZUIIYQV-UHFFFAOYSA-N
MW615.68 g/mol
LogP4.04
Rot. Bonds9

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

4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288777) has the molecular formula C29H32F3N7O3S and a molecular weight of 615.68 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288777
Molecular FormulaC29H32F3N7O3S
Molecular Weight615.68 g/mol
Exact Mass615.22
IUPAC Name4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc[nH]c2=O)cc1
InChIInChI=1S/C29H32F3N7O3S/c1-38(2)43(41,42)23-9-7-22(8-10-23)36-26(34)25-24(11-16-35-27(25)40)37-28(12-15-33)13-17-39(18-14-28)19-20-3-5-21(6-4-20)29(30,31)32/h3-11,16H,12-14,17-19H2,1-2H3,(H2,34,36)(H2,35,37,40)
InChIKeyBHTOSQZZUIIYQV-UHFFFAOYSA-N
XLogP4.04
TPSA147.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288777) is 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]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(Cc4ccc(C(F)(F)F)cc4)CC3)cc[nH]c2=O)cc1.
What is the InChIKey of 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is BHTOSQZZUIIYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3S/c1-38(2)43(41,42)23-9-7-22(8-10-23)36-26(34)25-24(11-16-35-27(25)40)37-28(12-15-33)13-17-39(18-14-28)19-20-3-5-21(6-4-20)29(30,31)32/h3-11,16H,12-14,17-19H2,1-2H3,(H2,34,36)(H2,35,37,40).
What are the key properties of 4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 615.68 g/mol, XLogP of 4.04, 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-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).