5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

C22H25ClN4O6S — CID 123770443

About 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 123770443) has the molecular formula C22H25ClN4O6S and a molecular weight of 508.98 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 123770443
• Molecular Formula: C22H25ClN4O6S
• Molecular Weight: 508.98 g/mol
• Exact Mass: 508.12
• IUPAC Name: 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
• SMILES: CS(=O)(=O)C1CN(c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)C1
• InChI: InChI=1S/C22H25ClN4O6S/c1-34(30,31)15-8-27(9-15)13-4-2-12(3-5-13)20-16(23)7-17-21(25-20)26-22(24-17)33-14-6-18(29)19(10-28)32-11-14/h2-5,7,14-15,18-19,28-29H,6,8-11H2,1H3,(H,24,25,26)
• InChIKey: GEIBHJYUBUKNAQ-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.98
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?

The IUPAC name of 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 123770443) is 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

What is the SMILES notation for 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?

The canonical SMILES for 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is CS(=O)(=O)C1CN(c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)C1.

What is the InChIKey of 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?

The InChIKey is GEIBHJYUBUKNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O6S/c1-34(30,31)15-8-27(9-15)13-4-2-12(3-5-13)20-16(23)7-17-21(25-20)26-22(24-17)33-14-6-18(29)19(10-28)32-11-14/h2-5,7,14-15,18-19,28-29H,6,8-11H2,1H3,(H,24,25,26).

What are the key properties of 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?

5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 508.98 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 123770443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).