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

C27H28ClN3O6S — CID 90077322

IUPAC(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCCCS(=O)(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O6S/c1-2-11-38(34,35)20-9-7-17(8-10-20)16-3-5-18(6-4-16)25-21(28)13-22-26(30-25)31-27(29-22)37-19-12-23(33)24(14-32)36-15-19/h3-10,13,19,23-24,32-33H,2,11-12,14-15H2,1H3,(H,29,30,31)/t19-,23+,24-/m1/s1
InChIKeyPOPBUDMJCMTVEP-VEXUSMLFSA-N
MW558.06 g/mol
LogP4.02
Rot. Bonds8

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

(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 90077322) has the molecular formula C27H28ClN3O6S and a molecular weight of 558.06 g/mol. Its IUPAC name is (2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)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-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID90077322
Molecular FormulaC27H28ClN3O6S
Molecular Weight558.06 g/mol
Exact Mass557.14
IUPAC Name(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCCCS(=O)(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O6S/c1-2-11-38(34,35)20-9-7-17(8-10-20)16-3-5-18(6-4-16)25-21(28)13-22-26(30-25)31-27(29-22)37-19-12-23(33)24(14-32)36-15-19/h3-10,13,19,23-24,32-33H,2,11-12,14-15H2,1H3,(H,29,30,31)/t19-,23+,24-/m1/s1
InChIKeyPOPBUDMJCMTVEP-VEXUSMLFSA-N
XLogP4.02
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)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-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 90077322) is (2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)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-(4-propylsulfonylphenyl)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-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is CCCS(=O)(=O)c1ccc(-c2ccc(-c3nc4nc(O[C@H]5CO[C@H](CO)[C@@H](O)C5)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of (2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is POPBUDMJCMTVEP-VEXUSMLFSA-N. The full InChI is InChI=1S/C27H28ClN3O6S/c1-2-11-38(34,35)20-9-7-17(8-10-20)16-3-5-18(6-4-16)25-21(28)13-22-26(30-25)31-27(29-22)37-19-12-23(33)24(14-32)36-15-19/h3-10,13,19,23-24,32-33H,2,11-12,14-15H2,1H3,(H,29,30,31)/t19-,23+,24-/m1/s1.
What are the key properties of (2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 558.06 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 90077322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).