2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

C36H42F4N10O6S2 — CID 158871474

IUPAC2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCC(F)(F)C(C)C2)n1.Cc1ccc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCC(F)(F)C(C)C2)n1
InChIInChI=1S/2C18H21F2N5O3S/c2*1-11-10-25(8-6-18(11,19)20)16-14(4-3-12(2)23-16)17(26)24-13-5-7-22-15(9-13)29(21,27)28/h2*3-5,7,9,11H,6,8,10H2,1-2H3,(H2,21,27,28)(H,22,24,26)
InChIKeyJBXAQMSYGORKIE-UHFFFAOYSA-N
MW850.92 g/mol
LogP4.33
Rot. Bonds8

About 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 158871474) has the molecular formula C36H42F4N10O6S2 and a molecular weight of 850.92 g/mol. Its IUPAC name is 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
PubChem CID158871474
Molecular FormulaC36H42F4N10O6S2
Molecular Weight850.92 g/mol
Exact Mass850.27
IUPAC Name2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCC(F)(F)C(C)C2)n1.Cc1ccc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCC(F)(F)C(C)C2)n1
InChIInChI=1S/2C18H21F2N5O3S/c2*1-11-10-25(8-6-18(11,19)20)16-14(4-3-12(2)23-16)17(26)24-13-5-7-22-15(9-13)29(21,27)28/h2*3-5,7,9,11H,6,8,10H2,1-2H3,(H2,21,27,28)(H,22,24,26)
InChIKeyJBXAQMSYGORKIE-UHFFFAOYSA-N
XLogP4.33
TPSA236.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.92
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146525892
6-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146526013
2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525761
2-(4,4-difluoroazepan-1-yl)-5,6-dimethyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525762
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 146525795
5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525815
5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525819
6-cyclopropyl-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525857
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 146526072
US11377438, Example 53
CID 146525760
US11377438, Example 164
CID 146525660
US11377438, Example 61
CID 146525661

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (CID 158871474) is 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCC(F)(F)C(C)C2)n1.Cc1ccc(C(=O)Nc2ccnc(S(N)(=O)=O)c2)c(N2CCC(F)(F)C(C)C2)n1.
What is the InChIKey of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The InChIKey is JBXAQMSYGORKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21F2N5O3S/c2*1-11-10-25(8-6-18(11,19)20)16-14(4-3-12(2)23-16)17(26)24-13-5-7-22-15(9-13)29(21,27)28/h2*3-5,7,9,11H,6,8,10H2,1-2H3,(H2,21,27,28)(H,22,24,26).
What are the key properties of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 850.92 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 158871474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).