(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C21H22ClN3O6S — CID 158227667

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)(=O)c1ccccc1CCc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C21H22ClN3O6S/c1-32(27,28)17-5-3-2-4-11(17)6-7-13-12(22)8-14-20(23-13)25-21(24-14)31-16-10-30-18-15(26)9-29-19(16)18/h2-5,8,15-16,18-19,26H,6-7,9-10H2,1H3,(H,23,24,25)/t15-,16-,18-,19-/m1/s1
InChIKeyGDZOLXJHMNTSAV-PSBWJHGTSA-N
MW479.94 g/mol
LogP1.71
Rot. Bonds6

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 158227667) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID158227667
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCS(=O)(=O)c1ccccc1CCc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C21H22ClN3O6S/c1-32(27,28)17-5-3-2-4-11(17)6-7-13-12(22)8-14-20(23-13)25-21(24-14)31-16-10-30-18-15(26)9-29-19(16)18/h2-5,8,15-16,18-19,26H,6-7,9-10H2,1H3,(H,23,24,25)/t15-,16-,18-,19-/m1/s1
InChIKeyGDZOLXJHMNTSAV-PSBWJHGTSA-N
XLogP1.71
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(5-chloro-2-fluoro-3-pyridinyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159174504
(3R,3aR,6R,6aR)-6-[(5-benzyl-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159710766
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[5-(dimethylamino)furan-2-yl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 160687212
(3R,6R,6aR)-6-[[6-chloro-5-[(2-fluorophenyl)methoxy]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737641
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(3-hydroxy-2,2-dimethylpropoxy)phenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158929545
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(3-methoxypropoxy)phenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 160905673
5-[4-[2-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]ethyl]-3,5-difluorophenyl]-1-methylpyridin-2-one
CID 159190386
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[4-[3-(dimethylamino)propyl]-2,6-difluorophenyl]ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159899768
(3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118864055
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;acetylene;ethanol
CID 144579716
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylbutylamino)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 130391425
N-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-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]methanesulfonamide
CID 165117302

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 158227667) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(=O)(=O)c1ccccc1CCc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is GDZOLXJHMNTSAV-PSBWJHGTSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-32(27,28)17-5-3-2-4-11(17)6-7-13-12(22)8-14-20(23-13)25-21(24-14)31-16-10-30-18-15(26)9-29-19(16)18/h2-5,8,15-16,18-19,26H,6-7,9-10H2,1H3,(H,23,24,25)/t15-,16-,18-,19-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 479.94 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-(2-methylsulfonylphenyl)ethyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 158227667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).