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

C28H28ClN3O6 — CID 123540507

IUPAC4-[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
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O6/c29-21-13-22-27(32-28(30-22)38-20-12-23(34)24(14-33)37-15-20)31-26(21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-25(35)36/h4-11,13,20,23-24,33-34H,1-3,12,14-15H2,(H,35,36)(H,30,31,32)
InChIKeyAKGZMAWFFWRTQL-UHFFFAOYSA-N
MW538.00 g/mol
LogP4.24
Rot. Bonds9

About 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

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 (PubChem CID 123540507) has the molecular formula C28H28ClN3O6 and a molecular weight of 538.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID123540507
Molecular FormulaC28H28ClN3O6
Molecular Weight538.00 g/mol
Exact Mass537.17
IUPAC Name4-[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
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O6/c29-21-13-22-27(32-28(30-22)38-20-12-23(34)24(14-33)37-15-20)31-26(21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-25(35)36/h4-11,13,20,23-24,33-34H,1-3,12,14-15H2,(H,35,36)(H,30,31,32)
InChIKeyAKGZMAWFFWRTQL-UHFFFAOYSA-N
XLogP4.24
TPSA137.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-(dimethylamino)ethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate
CID 157312597
(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-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]butanoic acid
CID 138508786
(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
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
2-imidazol-1-ylethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate
CID 149116942
(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
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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(OC5COC(CO)C(O)C5)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is AKGZMAWFFWRTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O6/c29-21-13-22-27(32-28(30-22)38-20-12-23(34)24(14-33)37-15-20)31-26(21)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-25(35)36/h4-11,13,20,23-24,33-34H,1-3,12,14-15H2,(H,35,36)(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 538.00 g/mol, XLogP of 4.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123540507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).