2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C13H14ClN3O3 — CID 175368028

IUPAC2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESC[C@H](Cl)c1nc2ccc(C(=O)O)nc2n1CC1CCO1
InChIInChI=1S/C13H14ClN3O3/c1-7(14)11-15-9-2-3-10(13(18)19)16-12(9)17(11)6-8-4-5-20-8/h2-3,7-8H,4-6H2,1H3,(H,18,19)/t7-,8?/m0/s1
InChIKeyDAWJXCQYHBIJTM-JAMMHHFISA-N
MW295.73 g/mol
LogP2.22
Rot. Bonds4

About 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 175368028) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID175368028
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESC[C@H](Cl)c1nc2ccc(C(=O)O)nc2n1CC1CCO1
InChIInChI=1S/C13H14ClN3O3/c1-7(14)11-15-9-2-3-10(13(18)19)16-12(9)17(11)6-8-4-5-20-8/h2-3,7-8H,4-6H2,1H3,(H,18,19)/t7-,8?/m0/s1
InChIKeyDAWJXCQYHBIJTM-JAMMHHFISA-N
XLogP2.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 175368073
propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 167021359
2-[1-[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]ethyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175434559
6-bromo-2-(1-chloroethyl)-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 175910441
2-(1-chloroethyl)-5-methyl-3-(oxan-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136315
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 62378406
propan-2-yl 3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 175841888
2-[[4-[2-chloro-3-[(4-chlorophenyl)methyl]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388786
(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 175517332
2-(1-chloroethyl)-3-(oxan-4-ylmethyl)imidazo[4,5-b]pyridine
CID 79295118
2-[[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-4-methylmorpholine
CID 115471690
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388701

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 175368028) is 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is C[C@H](Cl)c1nc2ccc(C(=O)O)nc2n1CC1CCO1.
What is the InChIKey of 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is DAWJXCQYHBIJTM-JAMMHHFISA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-7(14)11-15-9-2-3-10(13(18)19)16-12(9)17(11)6-8-4-5-20-8/h2-3,7-8H,4-6H2,1H3,(H,18,19)/t7-,8?/m0/s1.
What are the key properties of 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 175368028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).