(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

C27H23ClN4O5 — CID 90077343

IUPAC(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
SMILESOC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(-c6ncco6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C27H23ClN4O5/c28-20-12-21-25(32-27(30-21)37-19-11-22(34)23(13-33)36-14-19)31-24(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)26-29-9-10-35-26/h1-10,12,19,22-23,33-34H,11,13-14H2,(H,30,31,32)/t19-,22+,23-/m1/s1
InChIKeyCFBMCJTZIRLHEF-WTIAFYNJSA-N
MW518.96 g/mol
LogP4.49
Rot. Bonds6

About (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

(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 (PubChem CID 90077343) has the molecular formula C27H23ClN4O5 and a molecular weight of 518.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90077343
Molecular FormulaC27H23ClN4O5
Molecular Weight518.96 g/mol
Exact Mass518.14
IUPAC Name(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
SMILESOC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(-c6ncco6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C27H23ClN4O5/c28-20-12-21-25(32-27(30-21)37-19-11-22(34)23(13-33)36-14-19)31-24(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)26-29-9-10-35-26/h1-10,12,19,22-23,33-34H,11,13-14H2,(H,30,31,32)/t19-,22+,23-/m1/s1
InChIKeyCFBMCJTZIRLHEF-WTIAFYNJSA-N
XLogP4.49
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(-c5ccc(-c6ncco6)cc5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is CFBMCJTZIRLHEF-WTIAFYNJSA-N. The full InChI is InChI=1S/C27H23ClN4O5/c28-20-12-21-25(32-27(30-21)37-19-11-22(34)23(13-33)36-14-19)31-24(20)17-5-1-15(2-6-17)16-3-7-18(8-4-16)26-29-9-10-35-26/h1-10,12,19,22-23,33-34H,11,13-14H2,(H,30,31,32)/t19-,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.96 g/mol, XLogP of 4.49, 6 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-(1,3-oxazol-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 90077343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).