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

C22H20ClN3O5 — CID 77465962

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

6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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 77465962) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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: 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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: 77465962
• Molecular Formula: C22H20ClN3O5
• Molecular Weight: 441.87 g/mol
• Exact Mass: 441.11
• IUPAC Name: 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: OCCC#Cc1ccc(-c2nc3nc(OC4COC5C(O)COC45)[nH]c3cc2Cl)cc1
• InChI: InChI=1S/C22H20ClN3O5/c23-14-9-15-21(25-18(14)13-6-4-12(5-7-13)3-1-2-8-27)26-22(24-15)31-17-11-30-19-16(28)10-29-20(17)19/h4-7,9,16-17,19-20,27-28H,2,8,10-11H2,(H,24,25,26)
• InChIKey: ZLJLMSWXUPNMLT-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 109.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.87
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 77465962) is 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is OCCC#Cc1ccc(-c2nc3nc(OC4COC5C(O)COC45)[nH]c3cc2Cl)cc1.

What is the InChIKey of 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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 ZLJLMSWXUPNMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-14-9-15-21(25-18(14)13-6-4-12(5-7-13)3-1-2-8-27)26-22(24-15)31-17-11-30-19-16(28)10-29-20(17)19/h4-7,9,16-17,19-20,27-28H,2,8,10-11H2,(H,24,25,26).

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

6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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 441.87 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)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 77465962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).