2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate

C31H28ClF3N4O9 — CID 167190426

About 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate

2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 167190426) has the molecular formula C31H28ClF3N4O9 and a molecular weight of 693.03 g/mol. Its IUPAC name is 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 167190426
• Molecular Formula: C31H28ClF3N4O9
• Molecular Weight: 693.03 g/mol
• Exact Mass: 692.15
• IUPAC Name: 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate
• SMILES: O=C(NCCOCCOC(=O)C(F)(F)F)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(O)c1
• InChI: InChI=1S/C31H28ClF3N4O9/c32-19-12-20-27(39-30(37-20)48-23-14-47-25-22(41)13-46-26(23)25)38-24(19)16-3-1-15(2-4-16)18-6-5-17(11-21(18)40)28(42)36-7-8-44-9-10-45-29(43)31(33,34)35/h1-6,11-12,22-23,25-26,40-41H,7-10,13-14H2,(H,36,42)(H,37,38,39)/t22-,23-,25-,26-/m1/s1
• InChIKey: CKHMPEBNBZQXLS-OQUNMALSSA-N
• XLogP: 3.41
• TPSA: 174.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.03
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate (CID 167190426) is 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate is O=C(NCCOCCOC(=O)C(F)(F)F)c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(O)c1.

What is the InChIKey of 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate?

The InChIKey is CKHMPEBNBZQXLS-OQUNMALSSA-N. The full InChI is InChI=1S/C31H28ClF3N4O9/c32-19-12-20-27(39-30(37-20)48-23-14-47-25-22(41)13-46-26(23)25)38-24(19)16-3-1-15(2-4-16)18-6-5-17(11-21(18)40)28(42)36-7-8-44-9-10-45-29(43)31(33,34)35/h1-6,11-12,22-23,25-26,40-41H,7-10,13-14H2,(H,36,42)(H,37,38,39)/t22-,23-,25-,26-/m1/s1.

What are the key properties of 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate?

2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 693.03 g/mol, XLogP of 3.41, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-3-hydroxybenzoyl]amino]ethoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 167190426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).