4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid

C31H33ClN4O5 — CID 138741441

IUPAC4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCOCC1)c1ccc(C2=CC=C(c3nc4nc(OC5CCC(C(=O)O)CC5)[nH]c4cc3Cl)CC2)cc1
InChIInChI=1S/C31H33ClN4O5/c32-25-17-26-28(36-31(34-26)41-24-11-9-22(10-12-24)30(38)39)35-27(25)20-5-1-18(2-6-20)19-3-7-21(8-4-19)29(37)33-23-13-15-40-16-14-23/h1,3-5,7-8,17,22-24H,2,6,9-16H2,(H,33,37)(H,38,39)(H,34,35,36)
InChIKeyVIVSXOGWOFRQCI-UHFFFAOYSA-N
MW577.08 g/mol
LogP5.80
Rot. Bonds7

About 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid

4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 138741441) has the molecular formula C31H33ClN4O5 and a molecular weight of 577.08 g/mol. Its IUPAC name is 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid
PubChem CID138741441
Molecular FormulaC31H33ClN4O5
Molecular Weight577.08 g/mol
Exact Mass576.21
IUPAC Name4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCOCC1)c1ccc(C2=CC=C(c3nc4nc(OC5CCC(C(=O)O)CC5)[nH]c4cc3Cl)CC2)cc1
InChIInChI=1S/C31H33ClN4O5/c32-25-17-26-28(36-31(34-26)41-24-11-9-22(10-12-24)30(38)39)35-27(25)20-5-1-18(2-6-20)19-3-7-21(8-4-19)29(37)33-23-13-15-40-16-14-23/h1,3-5,7-8,17,22-24H,2,6,9-16H2,(H,33,37)(H,38,39)(H,34,35,36)
InChIKeyVIVSXOGWOFRQCI-UHFFFAOYSA-N
XLogP5.80
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic 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
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
5-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-2-ol
CID 126576211
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-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-N,N-dimethylpiperidine-1-carboxamide
CID 90275350
4-[4-[2-[3-(azetidine-1-carbonyl)cyclobutyl]oxy-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]benzoic acid
CID 90160608
3-[[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclobutan-1-amine
CID 90160685
4-(1H-indazole-5-carbonylamino)cyclohexane-1-carboxylic acid
CID 60810348
2-[[4-[[6-chloro-5-(4-morpholin-4-ylcyclohexen-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidine-1-carbonyl]-methylamino]acetic acid
CID 144512177
N-[4-(oxan-4-ylamino)cyclohexyl]-1H-indazole-5-carboxamide
CID 22933507
N-cyclopropyl-4-[[4-[(3,5-dichloro-2-pyridinyl)oxy]cyclohexanecarbonyl]amino]benzamide
CID 170622621
1-[4-[[6-chloro-5-(1-methyl-2,3-dihydroindol-5-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]piperidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 90160392

Frequently Asked Questions

What is the IUPAC name of 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid (CID 138741441) is 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid is O=C(NC1CCOCC1)c1ccc(C2=CC=C(c3nc4nc(OC5CCC(C(=O)O)CC5)[nH]c4cc3Cl)CC2)cc1.
What is the InChIKey of 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is VIVSXOGWOFRQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O5/c32-25-17-26-28(36-31(34-26)41-24-11-9-22(10-12-24)30(38)39)35-27(25)20-5-1-18(2-6-20)19-3-7-21(8-4-19)29(37)33-23-13-15-40-16-14-23/h1,3-5,7-8,17,22-24H,2,6,9-16H2,(H,33,37)(H,38,39)(H,34,35,36).
What are the key properties of 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid?
4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 577.08 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-chloro-5-[4-[4-(oxan-4-ylcarbamoyl)phenyl]cyclohexa-1,3-dien-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138741441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).