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

C21H21ClFN3O6 — CID 138567602

IUPAC(3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OC[C@H](Oc2nc3nc(-c4ccc(OC5COC5)cc4F)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C21H21ClFN3O6/c22-14-5-16-20(26-21(24-16)32-11-4-17(28)18(6-27)30-9-11)25-19(14)13-2-1-10(3-15(13)23)31-12-7-29-8-12/h1-3,5,11-12,17-18,27-28H,4,6-9H2,(H,24,25,26)/t11-,17+,18?/m1/s1
InChIKeyBUOADPBNQASHDU-MPYWKKPDSA-N
MW465.87 g/mol
LogP2.08
Rot. Bonds6

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

(3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 138567602) has the molecular formula C21H21ClFN3O6 and a molecular weight of 465.87 g/mol. Its IUPAC name is (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID138567602
Molecular FormulaC21H21ClFN3O6
Molecular Weight465.87 g/mol
Exact Mass465.11
IUPAC Name(3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OC[C@H](Oc2nc3nc(-c4ccc(OC5COC5)cc4F)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C21H21ClFN3O6/c22-14-5-16-20(26-21(24-16)32-11-4-17(28)18(6-27)30-9-11)25-19(14)13-2-1-10(3-15(13)23)31-12-7-29-8-12/h1-3,5,11-12,17-18,27-28H,4,6-9H2,(H,24,25,26)/t11-,17+,18?/m1/s1
InChIKeyBUOADPBNQASHDU-MPYWKKPDSA-N
XLogP2.08
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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-(1,3-oxazol-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077343
(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
(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
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
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-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123727357
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)-4-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 144579788
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
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 138567602) is (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is OCC1OC[C@H](Oc2nc3nc(-c4ccc(OC5COC5)cc4F)c(Cl)cc3[nH]2)C[C@@H]1O.
What is the InChIKey of (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is BUOADPBNQASHDU-MPYWKKPDSA-N. The full InChI is InChI=1S/C21H21ClFN3O6/c22-14-5-16-20(26-21(24-16)32-11-4-17(28)18(6-27)30-9-11)25-19(14)13-2-1-10(3-15(13)23)31-12-7-29-8-12/h1-3,5,11-12,17-18,27-28H,4,6-9H2,(H,24,25,26)/t11-,17+,18?/m1/s1.
What are the key properties of (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
(3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 465.87 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[[6-chloro-5-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 138567602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).