5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

C25H28ClF3N4O4 — CID 123727357

IUPAC5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OCC(Oc2nc3nc(-c4ccc(C5CCN(CC(F)(F)F)CC5)cc4)c(Cl)cc3[nH]2)CC1O
InChIInChI=1S/C25H28ClF3N4O4/c26-18-10-19-23(32-24(30-19)37-17-9-20(35)21(11-34)36-12-17)31-22(18)16-3-1-14(2-4-16)15-5-7-33(8-6-15)13-25(27,28)29/h1-4,10,15,17,20-21,34-35H,5-9,11-13H2,(H,30,31,32)
InChIKeyVVWJJCDKYIDKDI-UHFFFAOYSA-N
MW540.97 g/mol
LogP3.91
Rot. Bonds6

About 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol

5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (PubChem CID 123727357) has the molecular formula C25H28ClF3N4O4 and a molecular weight of 540.97 g/mol. Its IUPAC name is 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
PubChem CID123727357
Molecular FormulaC25H28ClF3N4O4
Molecular Weight540.97 g/mol
Exact Mass540.18
IUPAC Name5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
SMILESOCC1OCC(Oc2nc3nc(-c4ccc(C5CCN(CC(F)(F)F)CC5)cc4)c(Cl)cc3[nH]2)CC1O
InChIInChI=1S/C25H28ClF3N4O4/c26-18-10-19-23(32-24(30-19)37-17-9-20(35)21(11-34)36-12-17)31-22(18)16-3-1-14(2-4-16)15-5-7-33(8-6-15)13-25(27,28)29/h1-4,10,15,17,20-21,34-35H,5-9,11-13H2,(H,30,31,32)
InChIKeyVVWJJCDKYIDKDI-UHFFFAOYSA-N
XLogP3.91
TPSA103.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.97
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol with MolForge

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Related Compounds

(2R,3S,5R)-5-[[6-chloro-5-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077439
(2R,3S,5R)-5-[[6-chloro-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077308
(2R,3S,5R)-5-[[6-chloro-5-[4-[4-(1,3-oxazol-2-yl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077343
(2R,3S,5R)-5-[[6-chloro-5-[4-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077442
5-[[6-chloro-5-[4-(4-methylsulfonylpiperidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123140376
5-[[6-chloro-5-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123900262
(2R,3S,5R)-5-[[6-chloro-5-[4-(3-methylsulfonylpyrrolidin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90077443
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
(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
4-[4-[4-[6-chloro-2-[5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]butanoic acid
CID 123540507
(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
2-(dimethylamino)ethyl 2-[4-[4-[6-chloro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]acetate
CID 157312597

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol (CID 123727357) is 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is OCC1OCC(Oc2nc3nc(-c4ccc(C5CCN(CC(F)(F)F)CC5)cc4)c(Cl)cc3[nH]2)CC1O.
What is the InChIKey of 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is VVWJJCDKYIDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N4O4/c26-18-10-19-23(32-24(30-19)37-17-9-20(35)21(11-34)36-12-17)31-22(18)16-3-1-14(2-4-16)15-5-7-33(8-6-15)13-25(27,28)29/h1-4,10,15,17,20-21,34-35H,5-9,11-13H2,(H,30,31,32).
What are the key properties of 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol?
5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 540.97 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-5-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 123727357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).