4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid

C26H26ClFN4O4 — CID 90275405

IUPAC4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)C1CC(Oc2nc3nc(-c4ccc(C5=CCC(C(=O)O)CC5)cc4F)c(Cl)cc3[nH]2)C1
InChIInChI=1S/C26H26ClFN4O4/c1-32(2)24(33)16-9-17(10-16)36-26-29-21-12-19(27)22(30-23(21)31-26)18-8-7-15(11-20(18)28)13-3-5-14(6-4-13)25(34)35/h3,7-8,11-12,14,16-17H,4-6,9-10H2,1-2H3,(H,34,35)(H,29,30,31)
InChIKeyDEZXTNZLGISZLF-UHFFFAOYSA-N
MW512.97 g/mol
LogP4.93
Rot. Bonds6

About 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid

4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 90275405) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID90275405
Molecular FormulaC26H26ClFN4O4
Molecular Weight512.97 g/mol
Exact Mass512.16
IUPAC Name4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(C)C(=O)C1CC(Oc2nc3nc(-c4ccc(C5=CCC(C(=O)O)CC5)cc4F)c(Cl)cc3[nH]2)C1
InChIInChI=1S/C26H26ClFN4O4/c1-32(2)24(33)16-9-17(10-16)36-26-29-21-12-19(27)22(30-23(21)31-26)18-8-7-15(11-20(18)28)13-3-5-14(6-4-13)25(34)35/h3,7-8,11-12,14,16-17H,4-6,9-10H2,1-2H3,(H,34,35)(H,29,30,31)
InChIKeyDEZXTNZLGISZLF-UHFFFAOYSA-N
XLogP4.93
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid (CID 90275405) is 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid is CN(C)C(=O)C1CC(Oc2nc3nc(-c4ccc(C5=CCC(C(=O)O)CC5)cc4F)c(Cl)cc3[nH]2)C1.
What is the InChIKey of 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DEZXTNZLGISZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-32(2)24(33)16-9-17(10-16)36-26-29-21-12-19(27)22(30-23(21)31-26)18-8-7-15(11-20(18)28)13-3-5-14(6-4-13)25(34)35/h3,7-8,11-12,14,16-17H,4-6,9-10H2,1-2H3,(H,34,35)(H,29,30,31).
What are the key properties of 4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[6-chloro-2-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 512.97 g/mol, XLogP of 4.93, 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-[3-(dimethylcarbamoyl)cyclobutyl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90275405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).