5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

C22H26ClF2N5O3S — CID 146525701

About 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide

5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (PubChem CID 146525701) has the molecular formula C22H26ClF2N5O3S and a molecular weight of 514.00 g/mol. Its IUPAC name is 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
• PubChem CID: 146525701
• Molecular Formula: C22H26ClF2N5O3S
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.14
• IUPAC Name: 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2nc(C3CCC3)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)C[C@H](C)C1(F)F
• InChI: InChI=1S/C22H26ClF2N5O3S/c1-12-10-30(11-13(2)22(12,24)25)20-16(9-17(23)19(29-20)14-4-3-5-14)21(31)28-15-6-7-27-18(8-15)34(26,32)33/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,26,32,33)(H,27,28,31)/t12-,13+
• InChIKey: VBBRCLBHXKRKQS-BETUJISGSA-N
• XLogP: 4.02
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?

The IUPAC name of 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide (CID 146525701) is 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?

The canonical SMILES for 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is C[C@@H]1CN(c2nc(C3CCC3)c(Cl)cc2C(=O)Nc2ccnc(S(N)(=O)=O)c2)C[C@H](C)C1(F)F.

What is the InChIKey of 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?

The InChIKey is VBBRCLBHXKRKQS-BETUJISGSA-N. The full InChI is InChI=1S/C22H26ClF2N5O3S/c1-12-10-30(11-13(2)22(12,24)25)20-16(9-17(23)19(29-20)14-4-3-5-14)21(31)28-15-6-7-27-18(8-15)34(26,32)33/h6-9,12-14H,3-5,10-11H2,1-2H3,(H2,26,32,33)(H,27,28,31)/t12-,13+.

What are the key properties of 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide?

5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide has a molecular weight of 514.00 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-cyclobutyl-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide is sourced from PubChem (CID 146525701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).