cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate

C21H21BrClN3O2 — CID 22388033

IUPACcyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate
SMILESCc1nc2ccc(Br)nc2n1Cc1ccc(C(=O)OC2CCCCC2)cc1Cl
InChIInChI=1S/C21H21BrClN3O2/c1-13-24-18-9-10-19(22)25-20(18)26(13)12-15-8-7-14(11-17(15)23)21(27)28-16-5-3-2-4-6-16/h7-11,16H,2-6,12H2,1H3
InChIKeyGRIXZLYEMIAHQU-UHFFFAOYSA-N
MW462.78 g/mol
LogP5.69
Rot. Bonds4

About cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate

cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate (PubChem CID 22388033) has the molecular formula C21H21BrClN3O2 and a molecular weight of 462.78 g/mol. Its IUPAC name is cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate.

Molecular Properties

Compound Namecyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate
PubChem CID22388033
Molecular FormulaC21H21BrClN3O2
Molecular Weight462.78 g/mol
Exact Mass461.05
IUPAC Namecyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate
SMILESCc1nc2ccc(Br)nc2n1Cc1ccc(C(=O)OC2CCCCC2)cc1Cl
InChIInChI=1S/C21H21BrClN3O2/c1-13-24-18-9-10-19(22)25-20(18)26(13)12-15-8-7-14(11-17(15)23)21(27)28-16-5-3-2-4-6-16/h7-11,16H,2-6,12H2,1H3
InChIKeyGRIXZLYEMIAHQU-UHFFFAOYSA-N
XLogP5.69
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate?
The IUPAC name of cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate (CID 22388033) is cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate.
What is the SMILES notation for cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate?
The canonical SMILES for cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate is Cc1nc2ccc(Br)nc2n1Cc1ccc(C(=O)OC2CCCCC2)cc1Cl.
What is the InChIKey of cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate?
The InChIKey is GRIXZLYEMIAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2/c1-13-24-18-9-10-19(22)25-20(18)26(13)12-15-8-7-14(11-17(15)23)21(27)28-16-5-3-2-4-6-16/h7-11,16H,2-6,12H2,1H3.
What are the key properties of cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate?
cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate has a molecular weight of 462.78 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[(5-bromo-2-methylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chlorobenzoate is sourced from PubChem (CID 22388033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).