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

C26H28ClF2N3O6 — CID 161425200

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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 161425200) has the molecular formula C26H28ClF2N3O6 and a molecular weight of 551.97 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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: 161425200
• Molecular Formula: C26H28ClF2N3O6
• Molecular Weight: 551.97 g/mol
• Exact Mass: 551.16
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(oxan-4-ylmethoxy)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: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(CCc3c(F)cc(OCC4CCOCC4)cc3F)c(Cl)cc2[nH]1
• InChI: InChI=1S/C26H28ClF2N3O6/c27-16-9-20-25(32-26(31-20)38-22-12-37-23-21(33)11-36-24(22)23)30-19(16)2-1-15-17(28)7-14(8-18(15)29)35-10-13-3-5-34-6-4-13/h7-9,13,21-24,33H,1-6,10-12H2,(H,30,31,32)/t21-,22-,23-,24-/m1/s1
• InChIKey: VXGOBDSTJJBIGZ-MOUTVQLLSA-N
• XLogP: 3.39
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.97
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
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-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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 161425200) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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 O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(CCc3c(F)cc(OCC4CCOCC4)cc3F)c(Cl)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(oxan-4-ylmethoxy)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 VXGOBDSTJJBIGZ-MOUTVQLLSA-N. The full InChI is InChI=1S/C26H28ClF2N3O6/c27-16-9-20-25(32-26(31-20)38-22-12-37-23-21(33)11-36-24(22)23)30-19(16)2-1-15-17(28)7-14(8-18(15)29)35-10-13-3-5-34-6-4-13/h7-9,13,21-24,33H,1-6,10-12H2,(H,30,31,32)/t21-,22-,23-,24-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[2-[2,6-difluoro-4-(oxan-4-ylmethoxy)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-(oxan-4-ylmethoxy)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 551.97 g/mol, XLogP of 3.39, 8 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-[2,6-difluoro-4-(oxan-4-ylmethoxy)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 161425200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).