5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid

C20H17BrFN3O3 — CID 171509459

IUPAC5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid
SMILESCC(C)(N)c1c(C(=O)O)ncn1-c1ccc(Br)cc1C(=O)c1ccccc1F
InChIInChI=1S/C20H17BrFN3O3/c1-20(2,23)18-16(19(27)28)24-10-25(18)15-8-7-11(21)9-13(15)17(26)12-5-3-4-6-14(12)22/h3-10H,23H2,1-2H3,(H,27,28)
InChIKeyOAUKQZLKSCIRMV-UHFFFAOYSA-N
MW446.28 g/mol
LogP3.90
Rot. Bonds5

About 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid

5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 171509459) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid
PubChem CID171509459
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC Name5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid
SMILESCC(C)(N)c1c(C(=O)O)ncn1-c1ccc(Br)cc1C(=O)c1ccccc1F
InChIInChI=1S/C20H17BrFN3O3/c1-20(2,23)18-16(19(27)28)24-10-25(18)15-8-7-11(21)9-13(15)17(26)12-5-3-4-6-14(12)22/h3-10H,23H2,1-2H3,(H,27,28)
InChIKeyOAUKQZLKSCIRMV-UHFFFAOYSA-N
XLogP3.90
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid (CID 171509459) is 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid is CC(C)(N)c1c(C(=O)O)ncn1-c1ccc(Br)cc1C(=O)c1ccccc1F.
What is the InChIKey of 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is OAUKQZLKSCIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c1-20(2,23)18-16(19(27)28)24-10-25(18)15-8-7-11(21)9-13(15)17(26)12-5-3-4-6-14(12)22/h3-10H,23H2,1-2H3,(H,27,28).
What are the key properties of 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 446.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropan-2-yl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 171509459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).