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

C36H34Cl2F10N10O6S2 — CID 159361264

IUPAC5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2nc(C(F)(F)F)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.CC1CN(c2nc(C(F)(F)F)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/2C18H17ClF5N5O3S/c2*1-9-8-29(5-3-17(9,20)21)15-11(7-12(19)14(28-15)18(22,23)24)16(30)27-10-2-4-26-13(6-10)33(25,31)32/h2*2,4,6-7,9H,3,5,8H2,1H3,(H2,25,31,32)(H,26,27,30)
InChIKeyLIOJWZJXQOFICI-UHFFFAOYSA-N
MW1027.75 g/mol
LogP7.06
Rot. Bonds8

About 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide

5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 159361264) has the molecular formula C36H34Cl2F10N10O6S2 and a molecular weight of 1027.75 g/mol. Its IUPAC name is 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID159361264
Molecular FormulaC36H34Cl2F10N10O6S2
Molecular Weight1027.75 g/mol
Exact Mass1026.13
IUPAC Name5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCC1CN(c2nc(C(F)(F)F)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.CC1CN(c2nc(C(F)(F)F)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/2C18H17ClF5N5O3S/c2*1-9-8-29(5-3-17(9,20)21)15-11(7-12(19)14(28-15)18(22,23)24)16(30)27-10-2-4-26-13(6-10)33(25,31)32/h2*2,4,6-7,9H,3,5,8H2,1H3,(H2,25,31,32)(H,26,27,30)
InChIKeyLIOJWZJXQOFICI-UHFFFAOYSA-N
XLogP7.06
TPSA236.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.75
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525929
5-chloro-6-cyclopropyl-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525693
5-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525741
6-chloro-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525797
5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525819
5-chloro-6-cyclobutyl-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoylpyridin-4-yl)pyridine-3-carboxamide
CID 146525906
US11377438, Example 53
CID 146525760
US11377438, Example 164
CID 146525660
US11377438, Example 47
CID 146525676
US11377438, Example 80
CID 146525694
US11377438, Example 56
CID 146525698
US11377438, Example 124
CID 146525704

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 159361264) is 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-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)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.CC1CN(c2nc(C(F)(F)F)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)CCC1(F)F.
What is the InChIKey of 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LIOJWZJXQOFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H17ClF5N5O3S/c2*1-9-8-29(5-3-17(9,20)21)15-11(7-12(19)14(28-15)18(22,23)24)16(30)27-10-2-4-26-13(6-10)33(25,31)32/h2*2,4,6-7,9H,3,5,8H2,1H3,(H2,25,31,32)(H,26,27,30).
What are the key properties of 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 1027.75 g/mol, XLogP of 7.06, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 159361264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).