4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide

C28H22BrFN4O — CID 2323874

IUPAC4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(Br)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccccc1F
InChIInChI=1S/C28H22BrFN4O/c1-18-16-23(19(2)33(18)26-11-7-6-10-24(26)30)25-17-27(34(32-25)22-8-4-3-5-9-22)31-28(35)20-12-14-21(29)15-13-20/h3-17H,1-2H3,(H,31,35)
InChIKeyDQGGZVKZUGZQGW-UHFFFAOYSA-N
MW529.41 g/mol
LogP7.10
Rot. Bonds5

About 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide

4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide (PubChem CID 2323874) has the molecular formula C28H22BrFN4O and a molecular weight of 529.41 g/mol. Its IUPAC name is 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
PubChem CID2323874
Molecular FormulaC28H22BrFN4O
Molecular Weight529.41 g/mol
Exact Mass528.10
IUPAC Name4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(Br)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccccc1F
InChIInChI=1S/C28H22BrFN4O/c1-18-16-23(19(2)33(18)26-11-7-6-10-24(26)30)25-17-27(34(32-25)22-8-4-3-5-9-22)31-28(35)20-12-14-21(29)15-13-20/h3-17H,1-2H3,(H,31,35)
InChIKeyDQGGZVKZUGZQGW-UHFFFAOYSA-N
XLogP7.10
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.41
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide (CID 2323874) is 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(Br)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccccc1F.
What is the InChIKey of 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
The InChIKey is DQGGZVKZUGZQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN4O/c1-18-16-23(19(2)33(18)26-11-7-6-10-24(26)30)25-17-27(34(32-25)22-8-4-3-5-9-22)31-28(35)20-12-14-21(29)15-13-20/h3-17H,1-2H3,(H,31,35).
What are the key properties of 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide has a molecular weight of 529.41 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 2323874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).