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

C24H18ClF2N3O5 — CID 136625856

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)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-(3,5-difluoro-2-hydroxyphenyl)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 136625856) has the molecular formula C24H18ClF2N3O5 and a molecular weight of 501.87 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)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-(3,5-difluoro-2-hydroxyphenyl)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: 136625856
• Molecular Formula: C24H18ClF2N3O5
• Molecular Weight: 501.87 g/mol
• Exact Mass: 501.09
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: Oc1c(F)cc(F)cc1-c1ccc(-c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1
• InChI: InChI=1S/C24H18ClF2N3O5/c25-14-7-16-23(30-24(28-16)35-18-9-34-21-17(31)8-33-22(18)21)29-19(14)11-3-1-10(2-4-11)13-5-12(26)6-15(27)20(13)32/h1-7,17-18,21-22,31-32H,8-9H2,(H,28,29,30)/t17-,18-,21-,22-/m1/s1
• InChIKey: BDSBWASMDXLCLQ-MCEIDBOGSA-N
• XLogP: 3.84
• TPSA: 109.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.87
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)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-(3,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 136625856) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)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-(3,5-difluoro-2-hydroxyphenyl)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-(3,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is Oc1c(F)cc(F)cc1-c1ccc(-c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)cc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)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 BDSBWASMDXLCLQ-MCEIDBOGSA-N. The full InChI is InChI=1S/C24H18ClF2N3O5/c25-14-7-16-23(30-24(28-16)35-18-9-34-21-17(31)8-33-22(18)21)29-19(14)11-3-1-10(2-4-11)13-5-12(26)6-15(27)20(13)32/h1-7,17-18,21-22,31-32H,8-9H2,(H,28,29,30)/t17-,18-,21-,22-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)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-(3,5-difluoro-2-hydroxyphenyl)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 501.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 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-(3,5-difluoro-2-hydroxyphenyl)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 136625856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).