2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid

C33H34ClF3N4O5 — CID 168904462

IUPAC2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2nc3nc(-c4ccc(-c5ccc(CN6CC(OCCOC(F)(F)F)C6)cc5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C33H34ClF3N4O5/c34-27-16-28-31(40-32(38-28)46-25-11-3-20(4-12-25)15-29(42)43)39-30(27)24-9-7-23(8-10-24)22-5-1-21(2-6-22)17-41-18-26(19-41)44-13-14-45-33(35,36)37/h1-2,5-10,16,20,25-26H,3-4,11-15,17-19H2,(H,42,43)(H,38,39,40)
InChIKeyQMFLIIBBHHWXIH-UHFFFAOYSA-N
MW659.11 g/mol
LogP7.09
Rot. Bonds12

About 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid

2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid (PubChem CID 168904462) has the molecular formula C33H34ClF3N4O5 and a molecular weight of 659.11 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid
PubChem CID168904462
Molecular FormulaC33H34ClF3N4O5
Molecular Weight659.11 g/mol
Exact Mass658.22
IUPAC Name2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2nc3nc(-c4ccc(-c5ccc(CN6CC(OCCOC(F)(F)F)C6)cc5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C33H34ClF3N4O5/c34-27-16-28-31(40-32(38-28)46-25-11-3-20(4-12-25)15-29(42)43)39-30(27)24-9-7-23(8-10-24)22-5-1-21(2-6-22)17-41-18-26(19-41)44-13-14-45-33(35,36)37/h1-2,5-10,16,20,25-26H,3-4,11-15,17-19H2,(H,42,43)(H,38,39,40)
InChIKeyQMFLIIBBHHWXIH-UHFFFAOYSA-N
XLogP7.09
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.11
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[[5-[4-[4-[1-[2-(azetidin-1-yl)ethyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid
CID 168904480
2-[4-[[6-chloro-5-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid
CID 90160607
4-[[6-chloro-5-[4-[4-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid
CID 168904478
methyl (2S)-4-[[6-chloro-5-[4-[4-[[3-(2-hydroxyethoxymethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxane-2-carboxylate
CID 168904396
2-[(3aR,6R,6aS)-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-yl]acetic acid
CID 118413231
4-[4-(6-chloro-2-cyclohexyloxy-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]benzamide
CID 126576172
4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid
CID 90160608
(2S,4S)-4-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolane-2-carboxamide
CID 144579796
(1S,2R,5S)-5-[[6-chloro-5-[4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)cyclohexan-1-ol
CID 121458795
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
2-[4-[[6-chloro-5-[4-[1-(2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]-2-methylpropanoic acid
CID 90160658
4-[4-[4-[2-[[(3aR,6aS)-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]butanoic acid
CID 138508786

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid (CID 168904462) is 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid is O=C(O)CC1CCC(Oc2nc3nc(-c4ccc(-c5ccc(CN6CC(OCCOC(F)(F)F)C6)cc5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid?
The InChIKey is QMFLIIBBHHWXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O5/c34-27-16-28-31(40-32(38-28)46-25-11-3-20(4-12-25)15-29(42)43)39-30(27)24-9-7-23(8-10-24)22-5-1-21(2-6-22)17-41-18-26(19-41)44-13-14-45-33(35,36)37/h1-2,5-10,16,20,25-26H,3-4,11-15,17-19H2,(H,42,43)(H,38,39,40).
What are the key properties of 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid?
2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid has a molecular weight of 659.11 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-[4-[4-[[3-[2-(trifluoromethoxy)ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexyl]acetic acid is sourced from PubChem (CID 168904462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).