(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

C22H23ClF2N4O4 — CID 90077439

IUPAC(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
SMILESOC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(N5CCC(F)(F)C5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C22H23ClF2N4O4/c23-15-8-16-20(28-21(26-16)33-14-7-17(31)18(9-30)32-10-14)27-19(15)12-1-3-13(4-2-12)29-6-5-22(24,25)11-29/h1-4,8,14,17-18,30-31H,5-7,9-11H2,(H,26,27,28)/t14-,17+,18-/m1/s1
InChIKeyFMZMCMAQOSONOY-FHLIZLRMSA-N
MW480.90 g/mol
LogP3.01
Rot. Bonds5

About (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

(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 (PubChem CID 90077439) has the molecular formula C22H23ClF2N4O4 and a molecular weight of 480.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90077439
Molecular FormulaC22H23ClF2N4O4
Molecular Weight480.90 g/mol
Exact Mass480.14
IUPAC Name(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
SMILESOC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(N5CCC(F)(F)C5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O
InChIInChI=1S/C22H23ClF2N4O4/c23-15-8-16-20(28-21(26-16)33-14-7-17(31)18(9-30)32-10-14)27-19(15)12-1-3-13(4-2-12)29-6-5-22(24,25)11-29/h1-4,8,14,17-18,30-31H,5-7,9-11H2,(H,26,27,28)/t14-,17+,18-/m1/s1
InChIKeyFMZMCMAQOSONOY-FHLIZLRMSA-N
XLogP3.01
TPSA103.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@H]1OC[C@H](Oc2nc3nc(-c4ccc(N5CCC(F)(F)C5)cc4)c(Cl)cc3[nH]2)C[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is FMZMCMAQOSONOY-FHLIZLRMSA-N. The full InChI is InChI=1S/C22H23ClF2N4O4/c23-15-8-16-20(28-21(26-16)33-14-7-17(31)18(9-30)32-10-14)27-19(15)12-1-3-13(4-2-12)29-6-5-22(24,25)11-29/h1-4,8,14,17-18,30-31H,5-7,9-11H2,(H,26,27,28)/t14-,17+,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 480.90 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90077439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).