1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C20H17BrFN3O2 — CID 55912306

IUPAC1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrFN3O2/c1-11-8-16(12(2)25(11)15-5-3-4-13(21)9-15)20(27)24-14-6-7-18(22)17(10-14)19(23)26/h3-10H,1-2H3,(H2,23,26)(H,24,27)
InChIKeyVFXWVQOEMGUGNC-UHFFFAOYSA-N
MW430.28 g/mol
LogP4.35
Rot. Bonds4

About 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 55912306) has the molecular formula C20H17BrFN3O2 and a molecular weight of 430.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID55912306
Molecular FormulaC20H17BrFN3O2
Molecular Weight430.28 g/mol
Exact Mass429.05
IUPAC Name1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrFN3O2/c1-11-8-16(12(2)25(11)15-5-3-4-13(21)9-15)20(27)24-14-6-7-18(22)17(10-14)19(23)26/h3-10H,1-2H3,(H2,23,26)(H,24,27)
InChIKeyVFXWVQOEMGUGNC-UHFFFAOYSA-N
XLogP4.35
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56572905
2-bromo-N-(3-carbamoyl-4-fluorophenyl)-5-methylbenzamide
CID 80973481
1-(3-bromophenyl)-2,5-dimethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrole-3-carboxamide
CID 52725726
2,5-dimethyl-1-(3-methylphenyl)-N-(4-methylphenyl)pyrrole-3-carboxamide
CID 2423054
1-(3-bromophenyl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52708985
N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 26695119
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
1-(3-bromophenyl)-2,5-dimethyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrrole-3-carboxamide
CID 55993941
1-(3-bromophenyl)-2,5-dimethyl-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]pyrrole-3-carboxamide
CID 60544873
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 31859819
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 55912306) is 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is VFXWVQOEMGUGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2/c1-11-8-16(12(2)25(11)15-5-3-4-13(21)9-15)20(27)24-14-6-7-18(22)17(10-14)19(23)26/h3-10H,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 430.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55912306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).