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

C28H26ClN3O5 — CID 90067295

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCC1(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)COC1
InChIInChI=1S/C28H26ClN3O5/c1-28(13-34-14-28)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-26(31-23)32-27(30-20)37-22-12-36-24-21(33)11-35-25(22)24/h2-10,21-22,24-25,33H,11-14H2,1H3,(H,30,31,32)/t21-,22-,24-,25-/m1/s1
InChIKeyGDOWFOSSOKWWHY-WMMXXEOUSA-N
MW519.99 g/mol
LogP4.14
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 90067295) has the molecular formula C28H26ClN3O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID90067295
Molecular FormulaC28H26ClN3O5
Molecular Weight519.99 g/mol
Exact Mass519.16
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCC1(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)COC1
InChIInChI=1S/C28H26ClN3O5/c1-28(13-34-14-28)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-26(31-23)32-27(30-20)37-22-12-36-24-21(33)11-35-25(22)24/h2-10,21-22,24-25,33H,11-14H2,1H3,(H,30,31,32)/t21-,22-,24-,25-/m1/s1
InChIKeyGDOWFOSSOKWWHY-WMMXXEOUSA-N
XLogP4.14
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90067295) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CC1(c2ccc(-c3ccc(-c4nc5nc(O[C@@H]6CO[C@H]7[C@@H]6OC[C@H]7O)[nH]c5cc4Cl)cc3)cc2)COC1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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 GDOWFOSSOKWWHY-WMMXXEOUSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c1-28(13-34-14-28)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-26(31-23)32-27(30-20)37-22-12-36-24-21(33)11-35-25(22)24/h2-10,21-22,24-25,33H,11-14H2,1H3,(H,30,31,32)/t21-,22-,24-,25-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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 519.99 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3-methyloxetan-3-yl)phenyl]phenyl]-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 90067295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).