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

C23H27ClN4O6S — CID 90077443

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

(2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 90077443) has the molecular formula C23H27ClN4O6S and a molecular weight of 523.01 g/mol. Its IUPAC name is (2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
• PubChem CID: 90077443
• Molecular Formula: C23H27ClN4O6S
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.13
• IUPAC Name: (2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
• SMILES: CS(=O)(=O)C1CCN(c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)C1
• InChI: InChI=1S/C23H27ClN4O6S/c1-35(31,32)16-6-7-28(10-16)14-4-2-13(3-5-14)21-17(24)9-18-22(26-21)27-23(25-18)34-15-8-19(30)20(11-29)33-12-15/h2-5,9,15-16,19-20,29-30H,6-8,10-12H2,1H3,(H,25,26,27)/t15-,16?,19+,20-/m1/s1
• InChIKey: QRRLYAVHRGYCAE-GAGZNBGBSA-N
• XLogP: 1.79
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 90077443) is (2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

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

The canonical SMILES for (2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is CS(=O)(=O)C1CCN(c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)C1.

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

The InChIKey is QRRLYAVHRGYCAE-GAGZNBGBSA-N. The full InChI is InChI=1S/C23H27ClN4O6S/c1-35(31,32)16-6-7-28(10-16)14-4-2-13(3-5-14)21-17(24)9-18-22(26-21)27-23(25-18)34-15-8-19(30)20(11-29)33-12-15/h2-5,9,15-16,19-20,29-30H,6-8,10-12H2,1H3,(H,25,26,27)/t15-,16?,19+,20-/m1/s1.

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

(2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 523.01 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 90077443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).