2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine

C29H28ClN3O4 — CID 138508909

About 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine

2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 138508909) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine
• PubChem CID: 138508909
• Molecular Formula: C29H28ClN3O4
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine
• SMILES: Clc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2nc1-c1ccc(-c2ccc(C3CCOCC3)cc2)cc1
• InChI: InChI=1S/C29H28ClN3O4/c30-22-15-23-28(33-29(31-23)37-25-16-36-24-11-14-35-27(24)25)32-26(22)21-7-5-18(6-8-21)17-1-3-19(4-2-17)20-9-12-34-13-10-20/h1-8,15,20,24-25,27H,9-14,16H2,(H,31,32,33)/t24-,25?,27+/m1/s1
• InChIKey: YEJYAWAEQXHFCS-LODWVWCYSA-N
• XLogP: 5.77
• TPSA: 78.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?

The IUPAC name of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine (CID 138508909) is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine is Clc1cc2[nH]c(OC3CO[C@@H]4CCO[C@H]34)nc2nc1-c1ccc(-c2ccc(C3CCOCC3)cc2)cc1.

What is the InChIKey of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?

The InChIKey is YEJYAWAEQXHFCS-LODWVWCYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c30-22-15-23-28(33-29(31-23)37-25-16-36-24-11-14-35-27(24)25)32-26(22)21-7-5-18(6-8-21)17-1-3-19(4-2-17)20-9-12-34-13-10-20/h1-8,15,20,24-25,27H,9-14,16H2,(H,31,32,33)/t24-,25?,27+/m1/s1.

What are the key properties of 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine?

2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 518.01 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-[4-(oxan-4-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 138508909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).