[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol

C25H24ClFN4O4S — CID 145403780

IUPAC[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol
SMILESCS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5COC(CO)[C@H]5F)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C25H24ClFN4O4S/c1-36(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)23-18(26)11-19-24(29-23)30-25(28-19)35-21-13-34-20(12-32)22(21)27/h3-11,20-22,32H,12-13H2,1-2H3,(H,28,29,30)/t20?,21-,22-/m1/s1
InChIKeyWLTFJERQVODWGZ-HRUVVLKGSA-N
MW531.01 g/mol
LogP4.78
Rot. Bonds6

About [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol

[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol (PubChem CID 145403780) has the molecular formula C25H24ClFN4O4S and a molecular weight of 531.01 g/mol. Its IUPAC name is [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol
PubChem CID145403780
Molecular FormulaC25H24ClFN4O4S
Molecular Weight531.01 g/mol
Exact Mass530.12
IUPAC Name[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol
SMILESCS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5COC(CO)[C@H]5F)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C25H24ClFN4O4S/c1-36(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)23-18(26)11-19-24(29-23)30-25(28-19)35-21-13-34-20(12-32)22(21)27/h3-11,20-22,32H,12-13H2,1-2H3,(H,28,29,30)/t20?,21-,22-/m1/s1
InChIKeyWLTFJERQVODWGZ-HRUVVLKGSA-N
XLogP4.78
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.01
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol with MolForge

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Related Compounds

[(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane;[4-[4-[6-chloro-2-[(3R,4S,5R)-5-ethyl-4-fluorooxolan-3-yl]oxy-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 158192636
(3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;2-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]ethanol;[(2R,3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;[(2R,3S,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;N-[2-[4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]phenyl]propan-2-yl]acetamide
CID 159336139
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]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 118863940
(3R,3aR,6R,6aR)-6-[[5-[4-[4-[(azetidin-1-yl-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118864055
[4-[[6-chloro-5-[4-(3-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-methyloxolan-2-yl]methanol
CID 123483831
(2R)-4-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 144579788
[(1R,3R)-3-[[6-chloro-5-[4-[4-[[methyl-(methylamino)-oxo-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,2-difluorocyclopentyl]methanol
CID 158840307
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
N-[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]methanesulfonamide
CID 165117302
(2R,3S,5R)-5-[[6-chloro-5-[4-(4-propylsulfonylphenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077322
5-[[6-chloro-5-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123770443
(3R,6R)-6-[[6-chloro-5-[4-(1-hydroxypropan-2-yloxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 138508967

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol?
The IUPAC name of [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol (CID 145403780) is [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol is CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5COC(CO)[C@H]5F)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol?
The InChIKey is WLTFJERQVODWGZ-HRUVVLKGSA-N. The full InChI is InChI=1S/C25H24ClFN4O4S/c1-36(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)23-18(26)11-19-24(29-23)30-25(28-19)35-21-13-34-20(12-32)22(21)27/h3-11,20-22,32H,12-13H2,1-2H3,(H,28,29,30)/t20?,21-,22-/m1/s1.
What are the key properties of [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol?
[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol has a molecular weight of 531.01 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol is sourced from PubChem (CID 145403780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).