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

C23H22ClN5O5 — CID 118963320

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-imidazol-1-ylethoxy)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-(2-imidazol-1-ylethoxy)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 118963320) has the molecular formula C23H22ClN5O5 and a molecular weight of 483.91 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-imidazol-1-ylethoxy)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-(2-imidazol-1-ylethoxy)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: 118963320
• Molecular Formula: C23H22ClN5O5
• Molecular Weight: 483.91 g/mol
• Exact Mass: 483.13
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-imidazol-1-ylethoxy)phenyl]-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(-c3ccc(OCCn4ccnc4)cc3)c(Cl)cc2[nH]1
• InChI: InChI=1S/C23H22ClN5O5/c24-15-9-16-22(28-23(26-16)34-18-11-33-20-17(30)10-32-21(18)20)27-19(15)13-1-3-14(4-2-13)31-8-7-29-6-5-25-12-29/h1-6,9,12,17-18,20-21,30H,7-8,10-11H2,(H,26,27,28)/t17-,18-,20-,21-/m1/s1
• InChIKey: ACFKSIANIDNRTB-VURPSTOHSA-N
• XLogP: 2.46
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.91
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-imidazol-1-ylethoxy)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-(2-imidazol-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118963320) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-imidazol-1-ylethoxy)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-(2-imidazol-1-ylethoxy)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-(2-imidazol-1-ylethoxy)phenyl]-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(-c3ccc(OCCn4ccnc4)cc3)c(Cl)cc2[nH]1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-imidazol-1-ylethoxy)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 ACFKSIANIDNRTB-VURPSTOHSA-N. The full InChI is InChI=1S/C23H22ClN5O5/c24-15-9-16-22(28-23(26-16)34-18-11-33-20-17(30)10-32-21(18)20)27-19(15)13-1-3-14(4-2-13)31-8-7-29-6-5-25-12-29/h1-6,9,12,17-18,20-21,30H,7-8,10-11H2,(H,26,27,28)/t17-,18-,20-,21-/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-imidazol-1-ylethoxy)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-(2-imidazol-1-ylethoxy)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 483.91 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 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-[4-(2-imidazol-1-ylethoxy)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 118963320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).