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

C27H28ClN3O5S — CID 121458795

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

(1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 121458795) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is (1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol
• PubChem CID: 121458795
• Molecular Formula: C27H28ClN3O5S
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.14
• IUPAC Name: (1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol
• SMILES: CS(=O)(=O)Cc1ccc(-c2ccc(-c3nc4nc(O[C@H]5CC[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C27H28ClN3O5S/c1-37(34,35)15-16-2-4-17(5-3-16)18-6-8-19(9-7-18)25-22(28)13-23-26(30-25)31-27(29-23)36-21-11-10-20(14-32)24(33)12-21/h2-9,13,20-21,24,32-33H,10-12,14-15H2,1H3,(H,29,30,31)/t20-,21+,24+/m1/s1
• InChIKey: WHVARBJEXHLBRD-DPLHUUCSSA-N
• XLogP: 4.39
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol (CID 121458795) is (1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol.

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

The canonical SMILES for (1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol is CS(=O)(=O)Cc1ccc(-c2ccc(-c3nc4nc(O[C@H]5CC[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1.

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

The InChIKey is WHVARBJEXHLBRD-DPLHUUCSSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-37(34,35)15-16-2-4-17(5-3-16)18-6-8-19(9-7-18)25-22(28)13-23-26(30-25)31-27(29-23)36-21-11-10-20(14-32)24(33)12-21/h2-9,13,20-21,24,32-33H,10-12,14-15H2,1H3,(H,29,30,31)/t20-,21+,24+/m1/s1.

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

(1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 542.06 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 121458795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).