N-[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-fluorophenyl]methanesulfonamide

C25H22ClFN4O6S — CID 134149412

About N-[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-fluorophenyl]methanesulfonamide

N-[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-fluorophenyl]methanesulfonamide (PubChem CID 134149412) has the molecular formula C25H22ClFN4O6S and a molecular weight of 560.99 g/mol. Its IUPAC name is N-[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-fluorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[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-fluorophenyl]methanesulfonamide
• PubChem CID: 134149412
• Molecular Formula: C25H22ClFN4O6S
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.09
• IUPAC Name: N-[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-fluorophenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(F)c1
• InChI: InChI=1S/C25H22ClFN4O6S/c1-38(33,34)31-14-6-7-15(17(27)8-14)12-2-4-13(5-3-12)21-16(26)9-18-24(29-21)30-25(28-18)37-20-11-36-22-19(32)10-35-23(20)22/h2-9,19-20,22-23,31-32H,10-11H2,1H3,(H,28,29,30)/t19-,20-,22-,23-/m1/s1
• InChIKey: JOJXRQCHVXAFFE-OHUMZHCVSA-N
• XLogP: 3.36
• TPSA: 135.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[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-fluorophenyl]methanesulfonamide?

The IUPAC name of N-[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-fluorophenyl]methanesulfonamide (CID 134149412) is N-[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-fluorophenyl]methanesulfonamide.

What is the SMILES notation for N-[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-fluorophenyl]methanesulfonamide?

The canonical SMILES for N-[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-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(F)c1.

What is the InChIKey of N-[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-fluorophenyl]methanesulfonamide?

The InChIKey is JOJXRQCHVXAFFE-OHUMZHCVSA-N. The full InChI is InChI=1S/C25H22ClFN4O6S/c1-38(33,34)31-14-6-7-15(17(27)8-14)12-2-4-13(5-3-12)21-16(26)9-18-24(29-21)30-25(28-18)37-20-11-36-22-19(32)10-35-23(20)22/h2-9,19-20,22-23,31-32H,10-11H2,1H3,(H,28,29,30)/t19-,20-,22-,23-/m1/s1.

What are the key properties of N-[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-fluorophenyl]methanesulfonamide?

N-[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-fluorophenyl]methanesulfonamide has a molecular weight of 560.99 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 134149412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).