(3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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

C28H32ClFN4O5 — CID 161492256

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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 161492256) has the molecular formula C28H32ClFN4O5 and a molecular weight of 559.04 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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: 161492256
• Molecular Formula: C28H32ClFN4O5
• Molecular Weight: 559.04 g/mol
• Exact Mass: 558.20
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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(OCCN5CCCC5)cc(F)c43)c(Cl)cc2[nH]1
• InChI: InChI=1S/C28H32ClFN4O5/c29-18-12-21-27(33-28(32-21)39-23-14-38-25-22(35)13-37-26(23)25)31-20(18)10-16-4-3-15-9-17(11-19(30)24(15)16)36-8-7-34-5-1-2-6-34/h9,11-12,16,22-23,25-26,35H,1-8,10,13-14H2,(H,31,32,33)/t16?,22-,23-,25-,26-/m1/s1
• InChIKey: WFTORPQDFQNSDS-HPZMSGNOSA-N
• XLogP: 3.40
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.04
LogP ≤ 5	3.40
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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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 161492256) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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(OCCN5CCCC5)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-pyrrolidin-1-ylethoxy)-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 WFTORPQDFQNSDS-HPZMSGNOSA-N. The full InChI is InChI=1S/C28H32ClFN4O5/c29-18-12-21-27(33-28(32-21)39-23-14-38-25-22(35)13-37-26(23)25)31-20(18)10-16-4-3-15-9-17(11-19(30)24(15)16)36-8-7-34-5-1-2-6-34/h9,11-12,16,22-23,25-26,35H,1-8,10,13-14H2,(H,31,32,33)/t16?,22-,23-,25-,26-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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 559.04 g/mol, XLogP of 3.40, 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-[[7-fluoro-5-(2-pyrrolidin-1-ylethoxy)-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 161492256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).