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

C26H31F2N7O4S — CID 137288564

IUPAC4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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(C(=O)C4CC(F)(F)C4)CC3)cc[nH]c2=O)cc1
InChIInChI=1S/C26H31F2N7O4S/c1-34(2)40(38,39)19-5-3-18(4-6-19)32-22(30)21-20(7-12-31-23(21)36)33-25(8-11-29)9-13-35(14-10-25)24(37)17-15-26(27,28)16-17/h3-7,12,17H,8-10,13-16H2,1-2H3,(H2,30,32)(H2,31,33,36)
InChIKeyKYZLHTVOADXHGT-UHFFFAOYSA-N
MW575.64 g/mol
LogP2.39
Rot. Bonds8

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

4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288564) has the molecular formula C26H31F2N7O4S and a molecular weight of 575.64 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288564
Molecular FormulaC26H31F2N7O4S
Molecular Weight575.64 g/mol
Exact Mass575.21
IUPAC Name4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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(C(=O)C4CC(F)(F)C4)CC3)cc[nH]c2=O)cc1
InChIInChI=1S/C26H31F2N7O4S/c1-34(2)40(38,39)19-5-3-18(4-6-19)32-22(30)21-20(7-12-31-23(21)36)33-25(8-11-29)9-13-35(14-10-25)24(37)17-15-26(27,28)16-17/h3-7,12,17H,8-10,13-16H2,1-2H3,(H2,30,32)(H2,31,33,36)
InChIKeyKYZLHTVOADXHGT-UHFFFAOYSA-N
XLogP2.39
TPSA164.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.64
LogP ≤ 52.39
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-(3,3-difluorocyclobutanecarbonyl)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

Related Compounds

US9957264, Example 9-2
CID 146012000
US9957264, Example 9-7
CID 146012005
US9957264, Example 9-21
CID 146012019
N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282113
N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288511
4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288638
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
4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288777
4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
CID 137310250
N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144712838
N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide
CID 144712897
[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
CID 144713248

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288564) is 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)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)C4CC(F)(F)C4)CC3)cc[nH]c2=O)cc1.
What is the InChIKey of 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is KYZLHTVOADXHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O4S/c1-34(2)40(38,39)19-5-3-18(4-6-19)32-22(30)21-20(7-12-31-23(21)36)33-25(8-11-29)9-13-35(14-10-25)24(37)17-15-26(27,28)16-17/h3-7,12,17H,8-10,13-16H2,1-2H3,(H2,30,32)(H2,31,33,36).
What are the key properties of 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 575.64 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).