(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C27H28ClFN4O6 — CID 138617451

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 138617451) has the molecular formula C27H28ClFN4O6 and a molecular weight of 558.99 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 138617451
• Molecular Formula: C27H28ClFN4O6
• Molecular Weight: 558.99 g/mol
• Exact Mass: 558.17
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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(NC3CCc4cc(OC5CC6(COC6)C5)cc(F)c43)c(Cl)cc2[nH]1
• InChI: InChI=1S/C27H28ClFN4O6/c28-15-5-18-25(33-26(31-18)39-20-9-37-22-19(34)8-36-23(20)22)32-24(15)30-17-2-1-12-3-13(4-16(29)21(12)17)38-14-6-27(7-14)10-35-11-27/h3-5,14,17,19-20,22-23,34H,1-2,6-11H2,(H2,30,31,32,33)/t17?,19-,20-,22-,23-/m1/s1
• InChIKey: ZLKSXBFKNBIMPL-CJTIIQTKSA-N
• XLogP: 3.31
• TPSA: 119.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.99
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 138617451) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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(NC3CCc4cc(OC5CC6(COC6)C5)cc(F)c43)c(Cl)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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 ZLKSXBFKNBIMPL-CJTIIQTKSA-N. The full InChI is InChI=1S/C27H28ClFN4O6/c28-15-5-18-25(33-26(31-18)39-20-9-37-22-19(34)8-36-23(20)22)32-24(15)30-17-2-1-12-3-13(4-16(29)21(12)17)38-14-6-27(7-14)10-35-11-27/h3-5,14,17,19-20,22-23,34H,1-2,6-11H2,(H2,30,31,32,33)/t17?,19-,20-,22-,23-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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 558.99 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-oxaspiro[3.3]heptan-6-yloxy)-2,3-dihydro-1H-inden-1-yl]amino]-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 138617451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).