(3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol

C26H22ClN3O4 — CID 138508925

IUPAC(3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESC=C[C@@]1(O)COC2C1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H22ClN3O4/c1-2-26(31)14-33-22-20(13-32-23(22)26)34-25-28-19-12-18(27)21(29-24(19)30-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h2-12,20,22-23,31H,1,13-14H2,(H,28,29,30)/t20-,22?,23?,26-/m1/s1
InChIKeyCFFMFMBMVDSQLV-KFCKGTRVSA-N
MW475.93 g/mol
LogP4.41
Rot. Bonds5

About (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol

(3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol (PubChem CID 138508925) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
PubChem CID138508925
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name(3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
SMILESC=C[C@@]1(O)COC2C1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C26H22ClN3O4/c1-2-26(31)14-33-22-20(13-32-23(22)26)34-25-28-19-12-18(27)21(29-24(19)30-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h2-12,20,22-23,31H,1,13-14H2,(H,28,29,30)/t20-,22?,23?,26-/m1/s1
InChIKeyCFFMFMBMVDSQLV-KFCKGTRVSA-N
XLogP4.41
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The IUPAC name of (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol (CID 138508925) is (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol.
What is the SMILES notation for (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The canonical SMILES for (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol is C=C[C@@]1(O)COC2C1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
The InChIKey is CFFMFMBMVDSQLV-KFCKGTRVSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-2-26(31)14-33-22-20(13-32-23(22)26)34-25-28-19-12-18(27)21(29-24(19)30-25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h2-12,20,22-23,31H,1,13-14H2,(H,28,29,30)/t20-,22?,23?,26-/m1/s1.
What are the key properties of (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol?
(3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol has a molecular weight of 475.93 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-6-ethenyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol is sourced from PubChem (CID 138508925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).