4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid

C27H23ClN4O4 — CID 90160608

IUPAC4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4nc(OC5CC(C(=O)N6CCC6)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H23ClN4O4/c28-21-14-22-24(31-27(29-22)36-20-12-19(13-20)25(33)32-10-1-11-32)30-23(21)17-6-2-15(3-7-17)16-4-8-18(9-5-16)26(34)35/h2-9,14,19-20H,1,10-13H2,(H,34,35)(H,29,30,31)
InChIKeyBWNZGASDNFPKQQ-UHFFFAOYSA-N
MW502.96 g/mol
LogP5.03
Rot. Bonds6

About 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid

4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid (PubChem CID 90160608) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid
PubChem CID90160608
Molecular FormulaC27H23ClN4O4
Molecular Weight502.96 g/mol
Exact Mass502.14
IUPAC Name4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3nc4nc(OC5CC(C(=O)N6CCC6)C5)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C27H23ClN4O4/c28-21-14-22-24(31-27(29-22)36-20-12-19(13-20)25(33)32-10-1-11-32)30-23(21)17-6-2-15(3-7-17)16-4-8-18(9-5-16)26(34)35/h2-9,14,19-20H,1,10-13H2,(H,34,35)(H,29,30,31)
InChIKeyBWNZGASDNFPKQQ-UHFFFAOYSA-N
XLogP5.03
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(6-chloro-2-cyclohexyloxy-1H-imidazo[4,5-b]pyridin-5-yl)phenyl]benzamide
CID 126576172
(2S,4S)-4-[[6-chloro-5-(4-phenylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolane-2-carboxamide
CID 144579796
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-[[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
3-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutan-1-amine
CID 90160685
4-[4-[6-chloro-2-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid
CID 90160567
3-[[6-chloro-5-[4-(4-ethoxycarbonylcyclohexen-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutane-1-carboxylic acid
CID 90160449
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
2-[3-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutyl]-2-methylpropanal;methanol
CID 144512156
[4-[[5-(4-bromophenyl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol
CID 123567423
4-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylpiperidine-1-carboxamide
CID 90275350
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid (CID 90160608) is 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3nc4nc(OC5CC(C(=O)N6CCC6)C5)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid?
The InChIKey is BWNZGASDNFPKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c28-21-14-22-24(31-27(29-22)36-20-12-19(13-20)25(33)32-10-1-11-32)30-23(21)17-6-2-15(3-7-17)16-4-8-18(9-5-16)26(34)35/h2-9,14,19-20H,1,10-13H2,(H,34,35)(H,29,30,31).
What are the key properties of 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid?
4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid has a molecular weight of 502.96 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 90160608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).