2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid

C14H15ClFN3O2 — CID 175792626

IUPAC2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCc1nc2nc(CCl)n(CC3(CF)CC3)c2cc1C(=O)O
InChIInChI=1S/C14H15ClFN3O2/c1-8-9(13(20)21)4-10-12(17-8)18-11(5-15)19(10)7-14(6-16)2-3-14/h4H,2-3,5-7H2,1H3,(H,20,21)
InChIKeyQIXODBRJYURITI-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.93
Rot. Bonds5

About 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid

2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 175792626) has the molecular formula C14H15ClFN3O2 and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID175792626
Molecular FormulaC14H15ClFN3O2
Molecular Weight311.74 g/mol
Exact Mass311.08
IUPAC Name2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCc1nc2nc(CCl)n(CC3(CF)CC3)c2cc1C(=O)O
InChIInChI=1S/C14H15ClFN3O2/c1-8-9(13(20)21)4-10-12(17-8)18-11(5-15)19(10)7-14(6-16)2-3-14/h4H,2-3,5-7H2,1H3,(H,20,21)
InChIKeyQIXODBRJYURITI-UHFFFAOYSA-N
XLogP2.93
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 175792626) is 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid is Cc1nc2nc(CCl)n(CC3(CF)CC3)c2cc1C(=O)O.
What is the InChIKey of 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is QIXODBRJYURITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O2/c1-8-9(13(20)21)4-10-12(17-8)18-11(5-15)19(10)7-14(6-16)2-3-14/h4H,2-3,5-7H2,1H3,(H,20,21).
What are the key properties of 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid?
2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 311.74 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[[1-(fluoromethyl)cyclopropyl]methyl]-5-methylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 175792626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).