4-[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]phenyl]butanoic acid

C28H26ClN3O6 — CID 118424618

IUPAC4-[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]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O6/c29-19-12-20-27(32-28(30-20)38-22-14-37-25-21(33)13-36-26(22)25)31-24(19)18-10-8-17(9-11-18)16-6-4-15(5-7-16)2-1-3-23(34)35/h4-12,21-22,25-26,33H,1-3,13-14H2,(H,34,35)(H,30,31,32)/t21-,22-,25-,26-/m1/s1
InChIKeyAIHSPYCHIJSRJH-SAZLYLDSSA-N
MW535.98 g/mol
LogP4.26
Rot. Bonds8

About 4-[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]phenyl]butanoic acid

4-[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]phenyl]butanoic acid (PubChem CID 118424618) has the molecular formula C28H26ClN3O6 and a molecular weight of 535.98 g/mol. Its IUPAC name is 4-[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]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[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]phenyl]butanoic acid
PubChem CID118424618
Molecular FormulaC28H26ClN3O6
Molecular Weight535.98 g/mol
Exact Mass535.15
IUPAC Name4-[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]phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C28H26ClN3O6/c29-19-12-20-27(32-28(30-20)38-22-14-37-25-21(33)13-36-26(22)25)31-24(19)18-10-8-17(9-11-18)16-6-4-15(5-7-16)2-1-3-23(34)35/h4-12,21-22,25-26,33H,1-3,13-14H2,(H,34,35)(H,30,31,32)/t21-,22-,25-,26-/m1/s1
InChIKeyAIHSPYCHIJSRJH-SAZLYLDSSA-N
XLogP4.26
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.98
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[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]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]phenyl]butanoic acid?
The IUPAC name of 4-[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]phenyl]butanoic acid (CID 118424618) is 4-[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]phenyl]butanoic acid.
What is the SMILES notation for 4-[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]phenyl]butanoic acid?
The canonical SMILES for 4-[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]phenyl]butanoic acid is O=C(O)CCCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 4-[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]phenyl]butanoic acid?
The InChIKey is AIHSPYCHIJSRJH-SAZLYLDSSA-N. The full InChI is InChI=1S/C28H26ClN3O6/c29-19-12-20-27(32-28(30-20)38-22-14-37-25-21(33)13-36-26(22)25)31-24(19)18-10-8-17(9-11-18)16-6-4-15(5-7-16)2-1-3-23(34)35/h4-12,21-22,25-26,33H,1-3,13-14H2,(H,34,35)(H,30,31,32)/t21-,22-,25-,26-/m1/s1.
What are the key properties of 4-[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]phenyl]butanoic acid?
4-[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]phenyl]butanoic acid has a molecular weight of 535.98 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]phenyl]butanoic acid is sourced from PubChem (CID 118424618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).