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]benzoic acid

C25H20ClN3O5 — CID 138508947

IUPAC4-[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]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O5/c26-17-11-18-23(29-25(27-18)34-20-12-33-19-9-10-32-22(19)20)28-21(17)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(30)31/h1-8,11,19-20,22H,9-10,12H2,(H,30,31)(H,27,28,29)/t19-,20?,22+/m1/s1
InChIKeyPTCAYJIVTIEWPM-OBIJOXKXSA-N
MW477.90 g/mol
LogP4.58
Rot. Bonds5

About 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]benzoic acid

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]benzoic acid (PubChem CID 138508947) has the molecular formula C25H20ClN3O5 and a molecular weight of 477.90 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[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]benzoic acid
PubChem CID138508947
Molecular FormulaC25H20ClN3O5
Molecular Weight477.90 g/mol
Exact Mass477.11
IUPAC Name4-[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]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O5/c26-17-11-18-23(29-25(27-18)34-20-12-33-19-9-10-32-22(19)20)28-21(17)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(30)31/h1-8,11,19-20,22H,9-10,12H2,(H,30,31)(H,27,28,29)/t19-,20?,22+/m1/s1
InChIKeyPTCAYJIVTIEWPM-OBIJOXKXSA-N
XLogP4.58
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 138508947) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3nc4nc(OC5CO[C@@H]6CCO[C@H]56)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 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]benzoic acid?
The InChIKey is PTCAYJIVTIEWPM-OBIJOXKXSA-N. The full InChI is InChI=1S/C25H20ClN3O5/c26-17-11-18-23(29-25(27-18)34-20-12-33-19-9-10-32-22(19)20)28-21(17)15-5-1-13(2-6-15)14-3-7-16(8-4-14)24(30)31/h1-8,11,19-20,22H,9-10,12H2,(H,30,31)(H,27,28,29)/t19-,20?,22+/m1/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 477.90 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 138508947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).