(3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C28H28ClN5O5S — CID 118864055

About (3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118864055) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 118864055
• Molecular Formula: C28H28ClN5O5S
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.15
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CS(=O)(=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1)N1CCC1
• InChI: InChI=1S/C28H28ClN5O5S/c1-40(36,34-11-2-12-34)33-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24-20(29)13-21-27(31-24)32-28(30-21)39-23-15-38-25-22(35)14-37-26(23)25/h3-10,13,22-23,25-26,35H,2,11-12,14-15H2,1H3,(H,30,31,32)/t22-,23-,25-,26-,40?/m1/s1
• InChIKey: AORDBHSJDIINPN-WEUDBAMISA-N
• XLogP: 4.20
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118864055) is (3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CS(=O)(=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1)N1CCC1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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 AORDBHSJDIINPN-WEUDBAMISA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c1-40(36,34-11-2-12-34)33-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24-20(29)13-21-27(31-24)32-28(30-21)39-23-15-38-25-22(35)14-37-26(23)25/h3-10,13,22-23,25-26,35H,2,11-12,14-15H2,1H3,(H,30,31,32)/t22-,23-,25-,26-,40?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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 582.08 g/mol, XLogP of 4.20, 6 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-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-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 118864055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).