(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C25H20ClFN4O4 — CID 144579718

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILES[H]/N=C/c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(F)c1
InChIInChI=1S/C25H20ClFN4O4/c26-16-8-18-24(31-25(29-18)35-20-11-34-22-19(32)10-33-23(20)22)30-21(16)14-4-2-13(3-5-14)15-6-1-12(9-28)7-17(15)27/h1-9,19-20,22-23,28,32H,10-11H2,(H,29,30,31)/b28-9+/t19-,20-,22-,23-/m1/s1
InChIKeyUOUOQGDQXGRJDB-NLEJCJMZSA-N
MW494.91 g/mol
LogP3.99
Rot. Bonds5

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 144579718) has the molecular formula C25H20ClFN4O4 and a molecular weight of 494.91 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID144579718
Molecular FormulaC25H20ClFN4O4
Molecular Weight494.91 g/mol
Exact Mass494.12
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILES[H]/N=C/c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(F)c1
InChIInChI=1S/C25H20ClFN4O4/c26-16-8-18-24(31-25(29-18)35-20-11-34-22-19(32)10-33-23(20)22)30-21(16)14-4-2-13(3-5-14)15-6-1-12(9-28)7-17(15)27/h1-9,19-20,22-23,28,32H,10-11H2,(H,29,30,31)/b28-9+/t19-,20-,22-,23-/m1/s1
InChIKeyUOUOQGDQXGRJDB-NLEJCJMZSA-N
XLogP3.99
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.91
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

6-[[6-chloro-5-(3-fluoro-4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123710273
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424616
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(4-chlorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067556
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(2-fluoro-4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067402
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-hydroxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 136625856
(3aR,6aR)-6-[[6-chloro-5-[4-(3,5-difluoro-2-methoxyphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 138508764
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropyloxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118424719
(3aR,6aR)-6-[[6-chloro-5-(4-pyrrolidin-1-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144618751
6-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 123446221
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-cyclopropylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 90067443
6-[[6-chloro-5-[4-(4-hydroxybut-1-ynyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 77465962
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;acetylene;ethanol
CID 144579716

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 144579718) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is [H]/N=C/c1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)c(F)c1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is UOUOQGDQXGRJDB-NLEJCJMZSA-N. The full InChI is InChI=1S/C25H20ClFN4O4/c26-16-8-18-24(31-25(29-18)35-20-11-34-22-19(32)10-33-23(20)22)30-21(16)14-4-2-13(3-5-14)15-6-1-12(9-28)7-17(15)27/h1-9,19-20,22-23,28,32H,10-11H2,(H,29,30,31)/b28-9+/t19-,20-,22-,23-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 494.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(2-fluoro-4-methanimidoylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 144579718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).