methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate

C16H13ClFN3O2 — CID 22388482

IUPACmethyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C)n(Cc3ccc(F)cc3Cl)c2n1
InChIInChI=1S/C16H13ClFN3O2/c1-9-19-13-5-6-14(16(22)23-2)20-15(13)21(9)8-10-3-4-11(18)7-12(10)17/h3-7H,8H2,1-2H3
InChIKeyFTYJNOORCZYUKE-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.37
Rot. Bonds3

About methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate

methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 22388482) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
PubChem CID22388482
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Namemethyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C)n(Cc3ccc(F)cc3Cl)c2n1
InChIInChI=1S/C16H13ClFN3O2/c1-9-19-13-5-6-14(16(22)23-2)20-15(13)21(9)8-10-3-4-11(18)7-12(10)17/h3-7H,8H2,1-2H3
InChIKeyFTYJNOORCZYUKE-UHFFFAOYSA-N
XLogP3.37
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate (CID 22388482) is methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2nc(C)n(Cc3ccc(F)cc3Cl)c2n1.
What is the InChIKey of methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is FTYJNOORCZYUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-9-19-13-5-6-14(16(22)23-2)20-15(13)21(9)8-10-3-4-11(18)7-12(10)17/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate?
methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 333.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 22388482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).