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

C33H34ClN7O3 — CID 168904480

IUPAC2-[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
SMILESO=C(O)CC1CCC(Oc2nc3nc(-c4ccc(-c5ccc(-c6ncn(CCN7CCC7)n6)cc5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C33H34ClN7O3/c34-27-19-28-32(38-33(36-28)44-26-12-2-21(3-13-26)18-29(42)43)37-30(27)24-8-4-22(5-9-24)23-6-10-25(11-7-23)31-35-20-41(39-31)17-16-40-14-1-15-40/h4-11,19-21,26H,1-3,12-18H2,(H,42,43)(H,36,37,38)
InChIKeyZMIODSWTEQODNC-UHFFFAOYSA-N
MW612.13 g/mol
LogP6.32
Rot. Bonds10

About 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

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 (PubChem CID 168904480) has the molecular formula C33H34ClN7O3 and a molecular weight of 612.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID168904480
Molecular FormulaC33H34ClN7O3
Molecular Weight612.13 g/mol
Exact Mass611.24
IUPAC Name2-[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
SMILESO=C(O)CC1CCC(Oc2nc3nc(-c4ccc(-c5ccc(-c6ncn(CCN7CCC7)n6)cc5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C33H34ClN7O3/c34-27-19-28-32(38-33(36-28)44-26-12-2-21(3-13-26)18-29(42)43)37-30(27)24-8-4-22(5-9-24)23-6-10-25(11-7-23)31-35-20-41(39-31)17-16-40-14-1-15-40/h4-11,19-21,26H,1-3,12-18H2,(H,42,43)(H,36,37,38)
InChIKeyZMIODSWTEQODNC-UHFFFAOYSA-N
XLogP6.32
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.13
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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
(2S,4S)-4-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolane-2-carboxamide
CID 144579796
5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-2-ol
CID 126576211
4-[4-[6-chloro-2-[(1S,3S,4R)-3-hydroxy-4-(hydroxymethyl)cyclohexyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]-N-methylbenzamide
CID 121458813
4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylpiperidine-1-carboxamide
CID 90275350
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]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;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]benzaldehyde;2-piperazin-1-ylethanol
CID 163657502
2-morpholin-4-ylethyl N-[4-[4-[6-chloro-2-[(3R,5S,6S)-5-hydroxy-6-(1-hydroxyethenyl)oxan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]carbamate
CID 138493994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC1CCC(Oc2nc3nc(-c4ccc(-c5ccc(-c6ncn(CCN7CCC7)n6)cc5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 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?
The InChIKey is ZMIODSWTEQODNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN7O3/c34-27-19-28-32(38-33(36-28)44-26-12-2-21(3-13-26)18-29(42)43)37-30(27)24-8-4-22(5-9-24)23-6-10-25(11-7-23)31-35-20-41(39-31)17-16-40-14-1-15-40/h4-11,19-21,26H,1-3,12-18H2,(H,42,43)(H,36,37,38).
What are the key properties of 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?
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 has a molecular weight of 612.13 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168904480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).