5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

C22H23F2N5O3S — CID 146525819

IUPAC5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESCc1nc(N2CCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1C#CC1CC1
InChIInChI=1S/C22H23F2N5O3S/c1-14-16(5-4-15-2-3-15)12-18(20(27-14)29-10-7-22(23,24)8-11-29)21(30)28-17-6-9-26-19(13-17)33(25,31)32/h6,9,12-13,15H,2-3,7-8,10-11H2,1H3,(H2,25,31,32)(H,26,28,30)
InChIKeyUQGRTUXRGBIUNG-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.68
Rot. Bonds4

About 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 146525819) has the molecular formula C22H23F2N5O3S and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
PubChem CID146525819
Molecular FormulaC22H23F2N5O3S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC Name5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
SMILESCc1nc(N2CCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1C#CC1CC1
InChIInChI=1S/C22H23F2N5O3S/c1-14-16(5-4-15-2-3-15)12-18(20(27-14)29-10-7-22(23,24)8-11-29)21(30)28-17-6-9-26-19(13-17)33(25,31)32/h6,9,12-13,15H,2-3,7-8,10-11H2,1H3,(H2,25,31,32)(H,26,28,30)
InChIKeyUQGRTUXRGBIUNG-UHFFFAOYSA-N
XLogP2.68
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The IUPAC name of 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (CID 146525819) is 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is Cc1nc(N2CCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1C#CC1CC1.
What is the InChIKey of 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
The InChIKey is UQGRTUXRGBIUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3S/c1-14-16(5-4-15-2-3-15)12-18(20(27-14)29-10-7-22(23,24)8-11-29)21(30)28-17-6-9-26-19(13-17)33(25,31)32/h6,9,12-13,15H,2-3,7-8,10-11H2,1H3,(H2,25,31,32)(H,26,28,30).
What are the key properties of 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?
5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethynyl)-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).