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

C24H29ClN4O6S — CID 123140376

IUPAC5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCS(=O)(=O)C1CCN(c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClN4O6S/c1-36(32,33)17-6-8-29(9-7-17)15-4-2-14(3-5-15)22-18(25)11-19-23(27-22)28-24(26-19)35-16-10-20(31)21(12-30)34-13-16/h2-5,11,16-17,20-21,30-31H,6-10,12-13H2,1H3,(H,26,27,28)
InChIKeyZGQAUJIPMNAQPD-UHFFFAOYSA-N
MW537.04 g/mol
LogP2.18
Rot. Bonds6

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

5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 123140376) has the molecular formula C24H29ClN4O6S and a molecular weight of 537.04 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID123140376
Molecular FormulaC24H29ClN4O6S
Molecular Weight537.04 g/mol
Exact Mass536.15
IUPAC Name5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESCS(=O)(=O)C1CCN(c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C24H29ClN4O6S/c1-36(32,33)17-6-8-29(9-7-17)15-4-2-14(3-5-15)22-18(25)11-19-23(27-22)28-24(26-19)35-16-10-20(31)21(12-30)34-13-16/h2-5,11,16-17,20-21,30-31H,6-10,12-13H2,1H3,(H,26,27,28)
InChIKeyZGQAUJIPMNAQPD-UHFFFAOYSA-N
XLogP2.18
TPSA137.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(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
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
(2R,3S,5R)-5-[[6-chloro-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077308
(2R,3S,5R)-5-[[6-chloro-5-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077442
(2R,3S,5R)-5-[[6-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077439
(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
5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123727357
(2R,3S,5R)-5-[[6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-ethyloxan-3-ol
CID 121458828
(2R,3S,5R)-5-[[6-chloro-5-[4-[4-(1,3-oxazol-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077343
4-[4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]butanoic acid
CID 123540507
5-[[6-chloro-5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123900262
2-[4-[4-[6-chloro-2-[(3R,5S,6S)-6-(hydroxymethyl)-5-methyloxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]-1H-1,2,4-triazol-5-one
CID 121458823

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-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-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 123140376) is 5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-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-(4-methylsulfonylpiperidin-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-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is CS(=O)(=O)C1CCN(c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of 5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is ZGQAUJIPMNAQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O6S/c1-36(32,33)17-6-8-29(9-7-17)15-4-2-14(3-5-15)22-18(25)11-19-23(27-22)28-24(26-19)35-16-10-20(31)21(12-30)34-13-16/h2-5,11,16-17,20-21,30-31H,6-10,12-13H2,1H3,(H,26,27,28).
What are the key properties of 5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 537.04 g/mol, XLogP of 2.18, 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-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 123140376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).