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

C29H29ClN4O5S — CID 138508776

About 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)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-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 138508776) has the molecular formula C29H29ClN4O5S and a molecular weight of 581.09 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-piperidin-4-ylsulfonylphenyl)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-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine
• PubChem CID: 138508776
• Molecular Formula: C29H29ClN4O5S
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.15
• IUPAC Name: 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine
• SMILES: O=S(=O)(c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1)C1CCNCC1
• InChI: InChI=1S/C29H29ClN4O5S/c30-22-15-23-28(34-29(32-23)39-25-16-38-24-11-14-37-27(24)25)33-26(22)19-3-1-17(2-4-19)18-5-7-20(8-6-18)40(35,36)21-9-12-31-13-10-21/h1-8,15,21,24-25,27,31H,9-14,16H2,(H,32,33,34)/t24-,25?,27+/m1/s1
• InChIKey: BMQQSIOGTKXCGE-LODWVWCYSA-N
• XLogP: 4.41
• TPSA: 115.43 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	581.09
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-piperidin-4-ylsulfonylphenyl)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-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine (CID 138508776) is 2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[4-(4-piperidin-4-ylsulfonylphenyl)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-piperidin-4-ylsulfonylphenyl)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-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine is O=S(=O)(c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1)C1CCNCC1.

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-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine?

The InChIKey is BMQQSIOGTKXCGE-LODWVWCYSA-N. The full InChI is InChI=1S/C29H29ClN4O5S/c30-22-15-23-28(34-29(32-23)39-25-16-38-24-11-14-37-27(24)25)33-26(22)19-3-1-17(2-4-19)18-5-7-20(8-6-18)40(35,36)21-9-12-31-13-10-21/h1-8,15,21,24-25,27,31H,9-14,16H2,(H,32,33,34)/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-piperidin-4-ylsulfonylphenyl)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-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 581.09 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-piperidin-4-ylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 138508776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).