(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

C25H28ClF2N3O6 — CID 158929545

About (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

(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 (PubChem CID 158929545) has the molecular formula C25H28ClF2N3O6 and a molecular weight of 539.96 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158929545
• Molecular Formula: C25H28ClF2N3O6
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.16
• IUPAC Name: (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
• SMILES: CC(C)(CO)COc1cc(F)c(CCc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1
• InChI: InChI=1S/C25H28ClF2N3O6/c1-25(2,10-32)11-36-12-5-15(27)13(16(28)6-12)3-4-17-14(26)7-18-23(29-17)31-24(30-18)37-20-9-35-21-19(33)8-34-22(20)21/h5-7,19-22,32-33H,3-4,8-11H2,1-2H3,(H,29,30,31)/t19-,20-,21-,22-/m1/s1
• InChIKey: JIWJIZZYFNHOSA-GXRSIYKFSA-N
• XLogP: 2.98
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(C)(CO)COc1cc(F)c(CCc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1.

What is the InChIKey of (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?

The InChIKey is JIWJIZZYFNHOSA-GXRSIYKFSA-N. The full InChI is InChI=1S/C25H28ClF2N3O6/c1-25(2,10-32)11-36-12-5-15(27)13(16(28)6-12)3-4-17-14(26)7-18-23(29-17)31-24(30-18)37-20-9-35-21-19(33)8-34-22(20)21/h5-7,19-22,32-33H,3-4,8-11H2,1-2H3,(H,29,30,31)/t19-,20-,21-,22-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 539.96 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 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-[2,6-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 is sourced from PubChem (CID 158929545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).