[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane

C26H30ClF2N5O3S — CID 145403853

IUPAC[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane
SMILESCC.CSC.Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3Cl)cc2)nc1
InChIInChI=1S/C22H18ClF2N5O3.C2H6S.C2H6/c23-14-7-16-20(30-21(28-16)33-18-10-32-17(9-31)22(18,24)25)29-19(14)12-3-1-11(2-4-12)15-6-5-13(26)8-27-15;1-3-2;1-2/h1-8,17-18,31H,9-10,26H2,(H,28,29,30);1-2H3;1-2H3/t17-,18-;;/m1../s1
InChIKeyHJIVGEWSFZPKNF-RKDOVGOJSA-N
MW566.07 g/mol
LogP5.70
Rot. Bonds5

About [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane

[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane (PubChem CID 145403853) has the molecular formula C26H30ClF2N5O3S and a molecular weight of 566.07 g/mol. Its IUPAC name is [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane.

Molecular Properties

Compound Name[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane
PubChem CID145403853
Molecular FormulaC26H30ClF2N5O3S
Molecular Weight566.07 g/mol
Exact Mass565.17
IUPAC Name[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane
SMILESCC.CSC.Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3Cl)cc2)nc1
InChIInChI=1S/C22H18ClF2N5O3.C2H6S.C2H6/c23-14-7-16-20(30-21(28-16)33-18-10-32-17(9-31)22(18,24)25)29-19(14)12-3-1-11(2-4-12)15-6-5-13(26)8-27-15;1-3-2;1-2/h1-8,17-18,31H,9-10,26H2,(H,28,29,30);1-2H3;1-2H3/t17-,18-;;/m1../s1
InChIKeyHJIVGEWSFZPKNF-RKDOVGOJSA-N
XLogP5.70
TPSA119.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.07
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
CID 145403854
[(2R,4R)-4-[[5-[4-(4-ethenylphenyl)phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
CID 157094450
[(2R,4R)-4-[[5-[4-[4-[[diethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
CID 139468439
[4-[[5-(4-bromophenyl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 123567423
1-[4-[6-chloro-2-[5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclobutan-1-ol
CID 144579804
[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]cyclohexen-1-yl]phenyl]-6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol
CID 138494010
2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-5-[6-(4-fluorophenyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridine
CID 138508876
(3R,3aR,6R,6aR)-6-[[6-chloro-5-(4-pyrazin-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176679112
[(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
(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
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
(3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-(3,3-difluorocyclobutyl)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 171924335

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane?
The IUPAC name of [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane (CID 145403853) is [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane.
What is the SMILES notation for [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane?
The canonical SMILES for [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane is CC.CSC.Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H](CO)C5(F)F)[nH]c4cc3Cl)cc2)nc1.
What is the InChIKey of [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane?
The InChIKey is HJIVGEWSFZPKNF-RKDOVGOJSA-N. The full InChI is InChI=1S/C22H18ClF2N5O3.C2H6S.C2H6/c23-14-7-16-20(30-21(28-16)33-18-10-32-17(9-31)22(18,24)25)29-19(14)12-3-1-11(2-4-12)15-6-5-13(26)8-27-15;1-3-2;1-2/h1-8,17-18,31H,9-10,26H2,(H,28,29,30);1-2H3;1-2H3/t17-,18-;;/m1../s1.
What are the key properties of [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane?
[(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane has a molecular weight of 566.07 g/mol, XLogP of 5.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[[5-[4-(5-amino-2-pyridinyl)phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;ethane;methylsulfanylmethane is sourced from PubChem (CID 145403853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).