4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid

C28H26ClN3O5 — CID 138508786

About 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid

4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid (PubChem CID 138508786) has the molecular formula C28H26ClN3O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid
• PubChem CID: 138508786
• Molecular Formula: C28H26ClN3O5
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.16
• IUPAC Name: 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid
• SMILES: O=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C28H26ClN3O5/c29-20-14-21-27(32-28(30-21)37-23-15-36-22-12-13-35-26(22)23)31-25(20)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-24(33)34/h4-11,14,22-23,26H,1-3,12-13,15H2,(H,33,34)(H,30,31,32)/t22-,23?,26+/m1/s1
• InChIKey: HRHMETVOAYGRCE-SATOSQONSA-N
• XLogP: 5.29
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid?

The IUPAC name of 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid (CID 138508786) is 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid.

What is the SMILES notation for 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid?

The canonical SMILES for 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid is O=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid?

The InChIKey is HRHMETVOAYGRCE-SATOSQONSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c29-20-14-21-27(32-28(30-21)37-23-15-36-22-12-13-35-26(22)23)31-25(20)19-10-8-18(9-11-19)17-6-4-16(5-7-17)2-1-3-24(33)34/h4-11,14,22-23,26H,1-3,12-13,15H2,(H,33,34)(H,30,31,32)/t22-,23?,26+/m1/s1.

What are the key properties of 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid?

4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid has a molecular weight of 519.99 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[[(3aR,6aS)-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]phenyl]butanoic acid is sourced from PubChem (CID 138508786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).