N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C20H16Br2FN3O2 — CID 2417750

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16Br2FN3O2/c1-11-7-16(12(2)26(11)15-5-3-14(23)4-6-15)20(28)25-24-10-13-8-17(21)19(27)18(22)9-13/h3-10,27H,1-2H3,(H,25,28)
InChIKeyOOFUJZONKXHCQF-UHFFFAOYSA-N
MW509.17 g/mol
LogP5.23
Rot. Bonds4

About N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 2417750) has the molecular formula C20H16Br2FN3O2 and a molecular weight of 509.17 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID2417750
Molecular FormulaC20H16Br2FN3O2
Molecular Weight509.17 g/mol
Exact Mass506.96
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16Br2FN3O2/c1-11-7-16(12(2)26(11)15-5-3-14(23)4-6-15)20(28)25-24-10-13-8-17(21)19(27)18(22)9-13/h3-10,27H,1-2H3,(H,25,28)
InChIKeyOOFUJZONKXHCQF-UHFFFAOYSA-N
XLogP5.23
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.17
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 2417750) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is OOFUJZONKXHCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Br2FN3O2/c1-11-7-16(12(2)26(11)15-5-3-14(23)4-6-15)20(28)25-24-10-13-8-17(21)19(27)18(22)9-13/h3-10,27H,1-2H3,(H,25,28).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 509.17 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 2417750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).