(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C28H31ClFN3O6 — CID 162144625

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 162144625) has the molecular formula C28H31ClFN3O6 and a molecular weight of 560.02 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 162144625
• Molecular Formula: C28H31ClFN3O6
• Molecular Weight: 560.02 g/mol
• Exact Mass: 559.19
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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(CC3CCc4cc(OCCOC5CCC5)cc(F)c43)c(Cl)cc2[nH]1
• InChI: InChI=1S/C28H31ClFN3O6/c29-18-11-21-27(33-28(32-21)39-23-13-38-25-22(34)12-37-26(23)25)31-20(18)9-15-5-4-14-8-17(10-19(30)24(14)15)36-7-6-35-16-2-1-3-16/h8,10-11,15-16,22-23,25-26,34H,1-7,9,12-13H2,(H,31,32,33)/t15?,22-,23-,25-,26-/m1/s1
• InChIKey: ZKJRNMVIHBJNNG-DLIDQSIJSA-N
• XLogP: 3.88
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.02
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 162144625) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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(CC3CCc4cc(OCCOC5CCC5)cc(F)c43)c(Cl)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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 ZKJRNMVIHBJNNG-DLIDQSIJSA-N. The full InChI is InChI=1S/C28H31ClFN3O6/c29-18-11-21-27(33-28(32-21)39-23-13-38-25-22(34)12-37-26(23)25)31-20(18)9-15-5-4-14-8-17(10-19(30)24(14)15)36-7-6-35-16-2-1-3-16/h8,10-11,15-16,22-23,25-26,34H,1-7,9,12-13H2,(H,31,32,33)/t15?,22-,23-,25-,26-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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 560.02 g/mol, XLogP of 3.88, 9 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-[[5-(2-cyclobutyloxyethoxy)-7-fluoro-2,3-dihydro-1H-inden-1-yl]methyl]-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 162144625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).