N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide

About N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide

N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144712838) has the molecular formula C27H35F2N7O4S and a molecular weight of 591.69 g/mol. Its IUPAC name is N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name	N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID	144712838
Molecular Formula	C27H35F2N7O4S
Molecular Weight	591.69 g/mol
Exact Mass	591.24
IUPAC Name	N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
SMILES	CN(C(C)(C)C)S(=O)(=O)c1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(C(=O)C(C)(F)F)CC3)cc[nH]c2=O)cc1
InChI	InChI=1S/C27H35F2N7O4S/c1-25(2,3)35(5)41(39,40)19-8-6-18(7-9-19)33-22(31)21-20(10-15-32-23(21)37)34-27(11-14-30)12-16-36(17-13-27)24(38)26(4,28)29/h6-10,15H,11-13,16-17H2,1-5H3,(H2,31,33)(H2,32,34,37)
InChIKey	FMZCCDTXJWFPKR-UHFFFAOYSA-N
XLogP	3.17
TPSA	164.75 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	3.17
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 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) is N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide.

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

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

What is the InChIKey of N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is FMZCCDTXJWFPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N7O4S/c1-25(2,3)35(5)41(39,40)19-8-6-18(7-9-19)33-22(31)21-20(10-15-32-23(21)37)34-27(11-14-30)12-16-36(17-13-27)24(38)26(4,28)29/h6-10,15H,11-13,16-17H2,1-5H3,(H2,31,33)(H2,32,34,37).

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

N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 591.69 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144712838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).