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

C20H17BrFN3O3 — CID 171509444

IUPAC5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid
SMILESCCC(N)c1c(C(=O)O)ncn1-c1ccc(Br)cc1C(=O)c1ccccc1F
InChIInChI=1S/C20H17BrFN3O3/c1-2-15(23)18-17(20(27)28)24-10-25(18)16-8-7-11(21)9-13(16)19(26)12-5-3-4-6-14(12)22/h3-10,15H,2,23H2,1H3,(H,27,28)
InChIKeyFVCVBTRKCKMTMA-UHFFFAOYSA-N
MW446.28 g/mol
LogP4.11
Rot. Bonds6

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

5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 171509444) has the molecular formula C20H17BrFN3O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid
PubChem CID171509444
Molecular FormulaC20H17BrFN3O3
Molecular Weight446.28 g/mol
Exact Mass445.04
IUPAC Name5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid
SMILESCCC(N)c1c(C(=O)O)ncn1-c1ccc(Br)cc1C(=O)c1ccccc1F
InChIInChI=1S/C20H17BrFN3O3/c1-2-15(23)18-17(20(27)28)24-10-25(18)16-8-7-11(21)9-13(16)19(26)12-5-3-4-6-14(12)22/h3-10,15H,2,23H2,1H3,(H,27,28)
InChIKeyFVCVBTRKCKMTMA-UHFFFAOYSA-N
XLogP4.11
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.28
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid (CID 171509444) is 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid is CCC(N)c1c(C(=O)O)ncn1-c1ccc(Br)cc1C(=O)c1ccccc1F.
What is the InChIKey of 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is FVCVBTRKCKMTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O3/c1-2-15(23)18-17(20(27)28)24-10-25(18)16-8-7-11(21)9-13(16)19(26)12-5-3-4-6-14(12)22/h3-10,15H,2,23H2,1H3,(H,27,28).
What are the key properties of 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid?
5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 446.28 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminopropyl)-1-[4-bromo-2-(2-fluorobenzoyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 171509444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).