2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

C23H22N6O3S2 — CID 25034847

About 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (PubChem CID 25034847) has the molecular formula C23H22N6O3S2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
• PubChem CID: 25034847
• Molecular Formula: C23H22N6O3S2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.12
• IUPAC Name: 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
• InChI: InChI=1S/C23H22N6O3S2/c1-2-20(33-22-16(14-24)13-15-5-3-6-19(15)28-22)21(30)27-17-7-9-18(10-8-17)34(31,32)29-23-25-11-4-12-26-23/h4,7-13,20H,2-3,5-6H2,1H3,(H,27,30)(H,25,26,29)
• InChIKey: CJGUNHBTZSEKQW-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?

The IUPAC name of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide (CID 25034847) is 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide.

What is the SMILES notation for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?

The canonical SMILES for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.

What is the InChIKey of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?

The InChIKey is CJGUNHBTZSEKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S2/c1-2-20(33-22-16(14-24)13-15-5-3-6-19(15)28-22)21(30)27-17-7-9-18(10-8-17)34(31,32)29-23-25-11-4-12-26-23/h4,7-13,20H,2-3,5-6H2,1H3,(H,27,30)(H,25,26,29).

What are the key properties of 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide?

2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide has a molecular weight of 494.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 25034847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).