4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid

C14H12BrFN2O3 — CID 63189791

IUPAC4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCn1cc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H12BrFN2O3/c1-2-18-7-9(15)6-12(18)13(19)17-11-4-3-8(14(20)21)5-10(11)16/h3-7H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyDJUYXUCFWVGCRH-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.36
Rot. Bonds4

About 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid

4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid (PubChem CID 63189791) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid
PubChem CID63189791
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid
SMILESCCn1cc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H12BrFN2O3/c1-2-18-7-9(15)6-12(18)13(19)17-11-4-3-8(14(20)21)5-10(11)16/h3-7H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyDJUYXUCFWVGCRH-UHFFFAOYSA-N
XLogP3.36
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-ethyl-N-(2,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 62816949
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid
CID 43639581
4-bromo-N-(2,5-difluoro-4-methylphenyl)-1-ethylpyrrole-2-carboxamide
CID 103586259
N-(4-bromo-2-fluorophenyl)-4-chloro-1-ethylpyrrole-2-carboxamide
CID 43639461
4-bromo-N-(2-bromo-5-fluorophenyl)-1-ethylpyrrole-2-carboxamide
CID 103753374
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
4-bromo-N-(2-chlorophenyl)-1-ethylpyrrole-2-carboxamide
CID 43641034
4-bromo-N-(5-bromo-2-cyanophenyl)-1-ethylpyrrole-2-carboxamide
CID 104880407
N-(3-amino-4-fluorophenyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 63257043
4-bromo-N-(4-bromo-2-nitrophenyl)-1-ethylpyrrole-2-carboxamide
CID 60955437
4-bromo-1-ethyl-N-(2-propylphenyl)pyrrole-2-carboxamide
CID 60955987
4-bromo-N-(3-carbamoyl-4-fluorophenyl)-1-ethylpyrrole-2-carboxamide
CID 60955301

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid (CID 63189791) is 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid is CCn1cc(Br)cc1C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid?
The InChIKey is DJUYXUCFWVGCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-2-18-7-9(15)6-12(18)13(19)17-11-4-3-8(14(20)21)5-10(11)16/h3-7H,2H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid?
4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid has a molecular weight of 355.16 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63189791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).