2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid

C14H12BrFN2O3 — CID 43639581

IUPAC2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid
SMILESCCn1cc(Br)cc1C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H12BrFN2O3/c1-2-18-7-8(15)6-11(18)13(19)17-10-5-3-4-9(16)12(10)14(20)21/h3-7H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyKBQIFOYOMAFGLW-UHFFFAOYSA-N
MW355.16 g/mol
LogP3.36
Rot. Bonds4

About 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid

2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid (PubChem CID 43639581) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid
PubChem CID43639581
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Name2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid
SMILESCCn1cc(Br)cc1C(=O)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H12BrFN2O3/c1-2-18-7-8(15)6-11(18)13(19)17-10-5-3-4-9(16)12(10)14(20)21/h3-7H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyKBQIFOYOMAFGLW-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-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-fluorobenzoic acid
CID 63189791
4-bromo-1-ethyl-N-(2,4,5-trifluorophenyl)pyrrole-2-carboxamide
CID 62816949
4-bromo-N-(2-bromo-5-fluorophenyl)-1-ethylpyrrole-2-carboxamide
CID 103753374
4-bromo-N-(2-chlorophenyl)-1-ethylpyrrole-2-carboxamide
CID 43641034
4-bromo-N-(2,5-difluoro-4-methylphenyl)-1-ethylpyrrole-2-carboxamide
CID 103586259
4-bromo-1-ethyl-N-(2-propylphenyl)pyrrole-2-carboxamide
CID 60955987
4-bromo-1-ethyl-N-[2-(ethylaminomethyl)phenyl]pyrrole-2-carboxamide;hydrochloride
CID 119438837
N-(3-amino-4-fluorophenyl)-4-bromo-1-ethylpyrrole-2-carboxamide
CID 63257043
4-bromo-N-(3-chlorophenyl)-1-ethylpyrrole-2-carboxamide
CID 43641006
4-bromo-N-(3-carbamoyl-4-fluorophenyl)-1-ethylpyrrole-2-carboxamide
CID 60955301
4-bromo-1-ethyl-N-(4-methylsulfanylphenyl)pyrrole-2-carboxamide
CID 43640826
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid (CID 43639581) is 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid is CCn1cc(Br)cc1C(=O)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid?
The InChIKey is KBQIFOYOMAFGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-2-18-7-8(15)6-11(18)13(19)17-10-5-3-4-9(16)12(10)14(20)21/h3-7H,2H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid?
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-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 2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-6-fluorobenzoic acid is sourced from PubChem (CID 43639581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).