ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate

C19H17BrFN3O2 — CID 140966042

IUPACethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCc2ccc(F)cc2)c(-c2cc(Br)ccn2)n1
InChIInChI=1S/C19H17BrFN3O2/c1-2-26-19(25)17-12-24(10-8-13-3-5-15(21)6-4-13)18(23-17)16-11-14(20)7-9-22-16/h3-7,9,11-12H,2,8,10H2,1H3
InChIKeyKBTJGQMHZDSRLP-UHFFFAOYSA-N
MW418.27 g/mol
LogP4.27
Rot. Bonds6

About ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate

ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate (PubChem CID 140966042) has the molecular formula C19H17BrFN3O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
PubChem CID140966042
Molecular FormulaC19H17BrFN3O2
Molecular Weight418.27 g/mol
Exact Mass417.05
IUPAC Nameethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCc2ccc(F)cc2)c(-c2cc(Br)ccn2)n1
InChIInChI=1S/C19H17BrFN3O2/c1-2-26-19(25)17-12-24(10-8-13-3-5-15(21)6-4-13)18(23-17)16-11-14(20)7-9-22-16/h3-7,9,11-12H,2,8,10H2,1H3
InChIKeyKBTJGQMHZDSRLP-UHFFFAOYSA-N
XLogP4.27
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 667484
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CID 36339
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CID 65591
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CID 860187
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CID 1473602
CID 1473602
CID 1473603
CID 1473603
CID 12408743
CID 12408743
CID 718831
CID 718831
CID 1473604
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CID 11408035
CID 11408035
CID 23725422
CID 23725422

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate (CID 140966042) is ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate is CCOC(=O)c1cn(CCc2ccc(F)cc2)c(-c2cc(Br)ccn2)n1.
What is the InChIKey of ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is KBTJGQMHZDSRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O2/c1-2-26-19(25)17-12-24(10-8-13-3-5-15(21)6-4-13)18(23-17)16-11-14(20)7-9-22-16/h3-7,9,11-12H,2,8,10H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate?
ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 418.27 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2-pyridinyl)-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 140966042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).