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

C36H36F10N10O6S2 — CID 167671849

IUPAC2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2nc(C(F)(F)F)ccc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.CC1CN(c2nc(C(F)(F)F)ccc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/2C18H18F5N5O3S/c2*1-10-9-28(7-5-17(10,19)20)15-12(2-3-13(27-15)18(21,22)23)16(29)26-11-4-6-25-14(8-11)32(24,30)31/h2*2-4,6,8,10H,5,7,9H2,1H3,(H2,24,30,31)(H,25,26,29)
InChIKeyUFSVJRMLNWBNFO-UHFFFAOYSA-N
MW958.86 g/mol
LogP5.75
Rot. Bonds8

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

2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 167671849) has the molecular formula C36H36F10N10O6S2 and a molecular weight of 958.86 g/mol. Its IUPAC name is 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID167671849
Molecular FormulaC36H36F10N10O6S2
Molecular Weight958.86 g/mol
Exact Mass958.21
IUPAC Name2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2nc(C(F)(F)F)ccc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.CC1CN(c2nc(C(F)(F)F)ccc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/2C18H18F5N5O3S/c2*1-10-9-28(7-5-17(10,19)20)15-12(2-3-13(27-15)18(21,22)23)16(29)26-11-4-6-25-14(8-11)32(24,30)31/h2*2-4,6,8,10H,5,7,9H2,1H3,(H2,24,30,31)(H,25,26,29)
InChIKeyUFSVJRMLNWBNFO-UHFFFAOYSA-N
XLogP5.75
TPSA236.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.86
LogP ≤ 55.75
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)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 167671849) is 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CC1CN(c2nc(C(F)(F)F)ccc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.CC1CN(c2nc(C(F)(F)F)ccc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.
What is the InChIKey of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is UFSVJRMLNWBNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18F5N5O3S/c2*1-10-9-28(7-5-17(10,19)20)15-12(2-3-13(27-15)18(21,22)23)16(29)26-11-4-6-25-14(8-11)32(24,30)31/h2*2-4,6,8,10H,5,7,9H2,1H3,(H2,24,30,31)(H,25,26,29).
What are the key properties of 2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 958.86 g/mol, XLogP of 5.75, 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)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167671849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).