2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C22H17BrFN5O3S — CID 54318335

IUPAC2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(Br)n2)n1
InChIInChI=1S/C22H17BrFN5O3S/c1-13-11-18(29(28-13)21-8-4-7-20(23)27-21)22(30)26-17-10-9-14(12-16(17)24)15-5-2-3-6-19(15)33(25,31)32/h2-12H,1H3,(H,26,30)(H2,25,31,32)
InChIKeySPUVGTNAGKMBAE-UHFFFAOYSA-N
MW530.38 g/mol
LogP4.04
Rot. Bonds5

About 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 54318335) has the molecular formula C22H17BrFN5O3S and a molecular weight of 530.38 g/mol. Its IUPAC name is 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID54318335
Molecular FormulaC22H17BrFN5O3S
Molecular Weight530.38 g/mol
Exact Mass529.02
IUPAC Name2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(Br)n2)n1
InChIInChI=1S/C22H17BrFN5O3S/c1-13-11-18(29(28-13)21-8-4-7-20(23)27-21)22(30)26-17-10-9-14(12-16(17)24)15-5-2-3-6-19(15)33(25,31)32/h2-12H,1H3,(H,26,30)(H2,25,31,32)
InChIKeySPUVGTNAGKMBAE-UHFFFAOYSA-N
XLogP4.04
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-diaminoquinazolin-6-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10186048
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10505288
2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 10719336
N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-(3-carbamimidoylphenyl)-5-methylpyrazole-3-carboxamide
CID 10745299
2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 18549309
2-(3-fluoronaphthalen-2-yl)-5-methyl-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 21366553
1-(6-aminopyridin-3-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11762113
1-(3-carbamoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 18549318
N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methyl-2-pyridin-2-ylpyrazole-3-carboxamide
CID 53822329
2-(3-carbamimidoylphenyl)-N-[3-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 54075085
2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 54121453
2-(3-carbamimidoylphenyl)-N-[4-(4-fluoro-2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 54208616

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 54318335) is 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(Br)n2)n1.
What is the InChIKey of 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is SPUVGTNAGKMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN5O3S/c1-13-11-18(29(28-13)21-8-4-7-20(23)27-21)22(30)26-17-10-9-14(12-16(17)24)15-5-2-3-6-19(15)33(25,31)32/h2-12H,1H3,(H,26,30)(H2,25,31,32).
What are the key properties of 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 530.38 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-pyridinyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 54318335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).