1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol

C23H26ClF2N5O6 — CID 144579748

About 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol

1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol (PubChem CID 144579748) has the molecular formula C23H26ClF2N5O6 and a molecular weight of 541.94 g/mol. Its IUPAC name is 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol.

Molecular Properties

• Compound Name: 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol
• PubChem CID: 144579748
• Molecular Formula: C23H26ClF2N5O6
• Molecular Weight: 541.94 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol
• SMILES: NC(F)(F)CO.OC1CN(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)C1
• InChI: InChI=1S/C21H21ClN4O5.C2H5F2NO/c22-13-5-14-20(24-17(13)10-1-3-11(4-2-10)26-6-12(27)7-26)25-21(23-14)31-16-9-30-18-15(28)8-29-19(16)18;3-2(4,5)1-6/h1-5,12,15-16,18-19,27-28H,6-9H2,(H,23,24,25);6H,1,5H2/t15-,16-,18-,19-;/m1./s1
• InChIKey: BKFNYFAUWWJUQI-ZNSYCPMGSA-N
• XLogP: 0.90
• TPSA: 159.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.94
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol?

The IUPAC name of 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol (CID 144579748) is 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol.

What is the SMILES notation for 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol?

The canonical SMILES for 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol is NC(F)(F)CO.OC1CN(c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)C1.

What is the InChIKey of 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol?

The InChIKey is BKFNYFAUWWJUQI-ZNSYCPMGSA-N. The full InChI is InChI=1S/C21H21ClN4O5.C2H5F2NO/c22-13-5-14-20(24-17(13)10-1-3-11(4-2-10)26-6-12(27)7-26)25-21(23-14)31-16-9-30-18-15(28)8-29-19(16)18;3-2(4,5)1-6/h1-5,12,15-16,18-19,27-28H,6-9H2,(H,23,24,25);6H,1,5H2/t15-,16-,18-,19-;/m1./s1.

What are the key properties of 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol?

1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol has a molecular weight of 541.94 g/mol, XLogP of 0.90, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]azetidin-3-ol;2-amino-2,2-difluoroethanol is sourced from PubChem (CID 144579748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).