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

C28H33ClN4O4 — CID 90160567

IUPAC4-[4-[6-chloro-2-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)N1CCC(Oc2nc3nc(-c4ccc(C5CCC(C(=O)O)CC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C28H33ClN4O4/c1-16(2)26(34)33-13-11-21(12-14-33)37-28-30-23-15-22(29)24(31-25(23)32-28)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27(35)36/h3-4,7-8,15-16,18,20-21H,5-6,9-14H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyMNSOYBIOJHKYIF-UHFFFAOYSA-N
MW525.05 g/mol
LogP5.66
Rot. Bonds6

About 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

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 (PubChem CID 90160567) has the molecular formula C28H33ClN4O4 and a molecular weight of 525.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid
PubChem CID90160567
Molecular FormulaC28H33ClN4O4
Molecular Weight525.05 g/mol
Exact Mass524.22
IUPAC Name4-[4-[6-chloro-2-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C(=O)N1CCC(Oc2nc3nc(-c4ccc(C5CCC(C(=O)O)CC5)cc4)c(Cl)cc3[nH]2)CC1
InChIInChI=1S/C28H33ClN4O4/c1-16(2)26(34)33-13-11-21(12-14-33)37-28-30-23-15-22(29)24(31-25(23)32-28)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27(35)36/h3-4,7-8,15-16,18,20-21H,5-6,9-14H2,1-2H3,(H,35,36)(H,30,31,32)
InChIKeyMNSOYBIOJHKYIF-UHFFFAOYSA-N
XLogP5.66
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCC(Oc2nc3nc(-c4ccc(C5CCC(C(=O)O)CC5)cc4)c(Cl)cc3[nH]2)CC1.
What is the InChIKey of 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?
The InChIKey is MNSOYBIOJHKYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4/c1-16(2)26(34)33-13-11-21(12-14-33)37-28-30-23-15-22(29)24(31-25(23)32-28)19-7-3-17(4-8-19)18-5-9-20(10-6-18)27(35)36/h3-4,7-8,15-16,18,20-21H,5-6,9-14H2,1-2H3,(H,35,36)(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 525.05 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90160567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).