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

C20H16BrF2N3O2 — CID 56572905

IUPAC1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrF2N3O2/c1-10-7-14(11(2)26(10)13-5-3-12(21)4-6-13)20(28)25-18-8-15(19(24)27)16(22)9-17(18)23/h3-9H,1-2H3,(H2,24,27)(H,25,28)
InChIKeyNXRQVOVXMDRMJL-UHFFFAOYSA-N
MW448.27 g/mol
LogP4.49
Rot. Bonds4

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

1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 56572905) has the molecular formula C20H16BrF2N3O2 and a molecular weight of 448.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID56572905
Molecular FormulaC20H16BrF2N3O2
Molecular Weight448.27 g/mol
Exact Mass447.04
IUPAC Name1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H16BrF2N3O2/c1-10-7-14(11(2)26(10)13-5-3-12(21)4-6-13)20(28)25-18-8-15(19(24)27)16(22)9-17(18)23/h3-9H,1-2H3,(H2,24,27)(H,25,28)
InChIKeyNXRQVOVXMDRMJL-UHFFFAOYSA-N
XLogP4.49
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.27
LogP ≤ 54.49
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-(3-bromophenyl)-N-(3-carbamoyl-4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55912306
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 31859819
1-(4-bromophenyl)-N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55964791
1-(4-bromophenyl)-2,5-dimethyl-N-[2-(methylamino)ethyl]pyrrole-3-carboxamide
CID 119503905
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 56532813
1-(4-bromophenyl)-N-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55532311
1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277
1-(4-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide
CID 119453825
N-(5-amino-2,4-difluorophenyl)-4-bromo-2-fluorobenzamide
CID 43549821
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 35864833
N-(4-bromophenyl)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoacetamide
CID 22515509
4-[[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]carbamoyl]benzamide
CID 27683580

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 56572905) is 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(N)=O)c(F)cc2F)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is NXRQVOVXMDRMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2N3O2/c1-10-7-14(11(2)26(10)13-5-3-12(21)4-6-13)20(28)25-18-8-15(19(24)27)16(22)9-17(18)23/h3-9H,1-2H3,(H2,24,27)(H,25,28).
What are the key properties of 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 448.27 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-(5-carbamoyl-2,4-difluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 56572905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).