tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

C22H22BrF2N3O3 — CID 155190558

IUPACtert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(Cc3cc(F)c(Br)cc3F)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C22H22BrF2N3O3/c1-22(2,3)31-21(29)18-5-4-17-20(27-18)28(11-13-6-7-30-13)19(26-17)9-12-8-16(25)14(23)10-15(12)24/h4-5,8,10,13H,6-7,9,11H2,1-3H3/t13-/m0/s1
InChIKeyTZMVUQCELMXJBA-ZDUSSCGKSA-N
MW494.34 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate

tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (PubChem CID 155190558) has the molecular formula C22H22BrF2N3O3 and a molecular weight of 494.34 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
PubChem CID155190558
Molecular FormulaC22H22BrF2N3O3
Molecular Weight494.34 g/mol
Exact Mass493.08
IUPAC Nametert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nc(Cc3cc(F)c(Br)cc3F)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C22H22BrF2N3O3/c1-22(2,3)31-21(29)18-5-4-17-20(27-18)28(11-13-6-7-30-13)19(26-17)9-12-8-16(25)14(23)10-15(12)24/h4-5,8,10,13H,6-7,9,11H2,1-3H3/t13-/m0/s1
InChIKeyTZMVUQCELMXJBA-ZDUSSCGKSA-N
XLogP4.81
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-bromo-2,6-difluorophenyl)methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 156813761
tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-4-fluoro-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 166088470
propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 167021359
2-[[4-[4-[(5-chloro-3-fluoro-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155190460
2-[[4-[6-[(5-chloro-2-pyridinyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 155190584
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
2-[[2-fluoro-4-[6-[(5-methyl-2-pyridinyl)methoxy]-2-pyridinyl]-5-phosphanylphenyl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177189993
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137489
methyl 2-[[1-[6-[(4-chloro-2-fluorophenyl)methyl]pyridine-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 167388913
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
2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-fluorophenoxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167388707
methyl 2-[[4-[6-[(6-fluoro-1-benzofuran-5-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 162352374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate (CID 155190558) is tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is CC(C)(C)OC(=O)c1ccc2nc(Cc3cc(F)c(Br)cc3F)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
The InChIKey is TZMVUQCELMXJBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22BrF2N3O3/c1-22(2,3)31-21(29)18-5-4-17-20(27-18)28(11-13-6-7-30-13)19(26-17)9-12-8-16(25)14(23)10-15(12)24/h4-5,8,10,13H,6-7,9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate?
tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate has a molecular weight of 494.34 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2,5-difluorophenyl)methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 155190558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).