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

C25H20ClF2N3O5 — CID 138508764

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

(3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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 138508764) has the molecular formula C25H20ClF2N3O5 and a molecular weight of 515.90 g/mol. Its IUPAC name is (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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: (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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: 138508764
• Molecular Formula: C25H20ClF2N3O5
• Molecular Weight: 515.90 g/mol
• Exact Mass: 515.11
• IUPAC Name: (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: COc1c(F)cc(F)cc1-c1ccc(-c2nc3nc(OC4CO[C@@H]5C(O)CO[C@H]45)[nH]c3cc2Cl)cc1
• InChI: InChI=1S/C25H20ClF2N3O5/c1-33-21-14(6-13(27)7-16(21)28)11-2-4-12(5-3-11)20-15(26)8-17-24(30-20)31-25(29-17)36-19-10-35-22-18(32)9-34-23(19)22/h2-8,18-19,22-23,32H,9-10H2,1H3,(H,29,30,31)/t18?,19?,22-,23-/m1/s1
• InChIKey: PGAZGQOBMREWAF-IEDZXBAOSA-N
• XLogP: 4.14
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.90
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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 (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 138508764) is (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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 (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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 (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is COc1c(F)cc(F)cc1-c1ccc(-c2nc3nc(OC4CO[C@@H]5C(O)CO[C@H]45)[nH]c3cc2Cl)cc1.

What is the InChIKey of (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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 PGAZGQOBMREWAF-IEDZXBAOSA-N. The full InChI is InChI=1S/C25H20ClF2N3O5/c1-33-21-14(6-13(27)7-16(21)28)11-2-4-12(5-3-11)20-15(26)8-17-24(30-20)31-25(29-17)36-19-10-35-22-18(32)9-34-23(19)22/h2-8,18-19,22-23,32H,9-10H2,1H3,(H,29,30,31)/t18?,19?,22-,23-/m1/s1.

What are the key properties of (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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 515.90 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 (3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)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 138508764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).