tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate

C19H16BrClFN3O2 — CID 87576567

IUPACtert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Br)nc2)nc1-c1c(F)cccc1Cl
InChIInChI=1S/C19H16BrClFN3O2/c1-19(2,3)27-18(26)25-10-14(11-7-8-15(20)23-9-11)24-17(25)16-12(21)5-4-6-13(16)22/h4-10H,1-3H3
InChIKeyJGNJPDMYEQSLIJ-UHFFFAOYSA-N
MW452.71 g/mol
LogP5.95
Rot. Bonds2

About tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate

tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate (PubChem CID 87576567) has the molecular formula C19H16BrClFN3O2 and a molecular weight of 452.71 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate
PubChem CID87576567
Molecular FormulaC19H16BrClFN3O2
Molecular Weight452.71 g/mol
Exact Mass451.01
IUPAC Nametert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Br)nc2)nc1-c1c(F)cccc1Cl
InChIInChI=1S/C19H16BrClFN3O2/c1-19(2,3)27-18(26)25-10-14(11-7-8-15(20)23-9-11)24-17(25)16-12(21)5-4-6-13(16)22/h4-10H,1-3H3
InChIKeyJGNJPDMYEQSLIJ-UHFFFAOYSA-N
XLogP5.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 55.95
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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Related Compounds

4-(6-bromo-3-pyridinyl)-1-tert-butyl-2-(2-chloro-6-fluorophenyl)-5-ethoxycarbonylimidazol-1-ium-1-carboxylic acid
CID 91805418
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)isoindole-2-carboxylate
CID 146279490
tert-butyl 4-bromo-2-(2,3-difluorophenyl)pyrrole-1-carboxylate
CID 169499919
tert-butyl 4-bromo-2-ethylimidazole-1-carboxylate
CID 130115493
tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 146296445
1-[(3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidin-1-yl]-2-hydroxyethanone;tert-butyl (3S)-3-[4-[3-bromo-2-(2-chloro-6-fluorophenyl)imidazo[2,1-f][1,6]naphthyridin-9-yl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 175802929
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
5-(2-chloro-6-fluorophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165477458
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279491
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 168824078
2-bromo-5-[3-chloro-2-(trifluoromethyl)phenyl]pyridine
CID 173100617
tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
CID 66937736

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate (CID 87576567) is tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Br)nc2)nc1-c1c(F)cccc1Cl.
What is the InChIKey of tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate?
The InChIKey is JGNJPDMYEQSLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClFN3O2/c1-19(2,3)27-18(26)25-10-14(11-7-8-15(20)23-9-11)24-17(25)16-12(21)5-4-6-13(16)22/h4-10H,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate?
tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate has a molecular weight of 452.71 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-3-pyridinyl)-2-(2-chloro-6-fluorophenyl)imidazole-1-carboxylate is sourced from PubChem (CID 87576567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).