2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide

C17H12BrFN2O3S — CID 129078661

IUPAC2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide
SMILESCC1(NC(=O)c2cc(Br)nc(-c3ccc(F)cc3)c2)C(=O)CSC1=O
InChIInChI=1S/C17H12BrFN2O3S/c1-17(13(22)8-25-16(17)24)21-15(23)10-6-12(20-14(18)7-10)9-2-4-11(19)5-3-9/h2-7H,8H2,1H3,(H,21,23)
InChIKeyCRJBNNSTDZITPD-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.98
Rot. Bonds3

About 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide

2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide (PubChem CID 129078661) has the molecular formula C17H12BrFN2O3S and a molecular weight of 423.26 g/mol. Its IUPAC name is 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide
PubChem CID129078661
Molecular FormulaC17H12BrFN2O3S
Molecular Weight423.26 g/mol
Exact Mass421.97
IUPAC Name2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide
SMILESCC1(NC(=O)c2cc(Br)nc(-c3ccc(F)cc3)c2)C(=O)CSC1=O
InChIInChI=1S/C17H12BrFN2O3S/c1-17(13(22)8-25-16(17)24)21-15(23)10-6-12(20-14(18)7-10)9-2-4-11(19)5-3-9/h2-7H,8H2,1H3,(H,21,23)
InChIKeyCRJBNNSTDZITPD-UHFFFAOYSA-N
XLogP2.98
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide (CID 129078661) is 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide is CC1(NC(=O)c2cc(Br)nc(-c3ccc(F)cc3)c2)C(=O)CSC1=O.
What is the InChIKey of 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide?
The InChIKey is CRJBNNSTDZITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O3S/c1-17(13(22)8-25-16(17)24)21-15(23)10-6-12(20-14(18)7-10)9-2-4-11(19)5-3-9/h2-7H,8H2,1H3,(H,21,23).
What are the key properties of 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide?
2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide has a molecular weight of 423.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-fluorophenyl)-N-(3-methyl-2,4-dioxothiolan-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 129078661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).