6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine

C30H26Br2F2N8O3 — CID 161186111

IUPAC6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine
SMILESCN.CNC(=O)c1c2cc(Br)c(N)cc2nn1-c1ccc(F)cc1.Nc1cc2nn(-c3ccc(F)cc3)c(C(=O)O)c2cc1Br
InChIInChI=1S/C15H12BrFN4O.C14H9BrFN3O2.CH5N/c1-19-15(22)14-10-6-11(16)12(18)7-13(10)20-21(14)9-4-2-8(17)3-5-9;15-10-5-9-12(6-11(10)17)18-19(13(9)14(20)21)8-3-1-7(16)2-4-8;1-2/h2-7H,18H2,1H3,(H,19,22);1-6H,17H2,(H,20,21);2H2,1H3
InChIKeyUTCGDDUEIBURSJ-UHFFFAOYSA-N
MW744.40 g/mol
LogP5.65
Rot. Bonds4

About 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine

6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine (PubChem CID 161186111) has the molecular formula C30H26Br2F2N8O3 and a molecular weight of 744.40 g/mol. Its IUPAC name is 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine.

Molecular Properties

Compound Name6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine
PubChem CID161186111
Molecular FormulaC30H26Br2F2N8O3
Molecular Weight744.40 g/mol
Exact Mass742.05
IUPAC Name6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine
SMILESCN.CNC(=O)c1c2cc(Br)c(N)cc2nn1-c1ccc(F)cc1.Nc1cc2nn(-c3ccc(F)cc3)c(C(=O)O)c2cc1Br
InChIInChI=1S/C15H12BrFN4O.C14H9BrFN3O2.CH5N/c1-19-15(22)14-10-6-11(16)12(18)7-13(10)20-21(14)9-4-2-8(17)3-5-9;15-10-5-9-12(6-11(10)17)18-19(13(9)14(20)21)8-3-1-7(16)2-4-8;1-2/h2-7H,18H2,1H3,(H,19,22);1-6H,17H2,(H,20,21);2H2,1H3
InChIKeyUTCGDDUEIBURSJ-UHFFFAOYSA-N
XLogP5.65
TPSA180.10 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.40
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-bromo-2-(4-fluorophenyl)-2H-indazole-3-carboxylic acid
CID 90332516
4-Bromoaniline;tert-butyl 3-[(4-bromophenyl)carbamoyl]indazole-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-3-carboxylic acid
CID 157440069
6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-N-methylindazole-3-carboxamide;methanesulfonyl chloride
CID 157963248
Sodium;6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carbonitrile;6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;hydroxide
CID 158478768
5-Bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid
CID 160856563
5-bromo-2-(4-fluorophenyl)-6-(methanesulfonamido)-N-methylindazole-3-carboxamide;5-bromo-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]indazole-3-carboxamide
CID 161300734

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine?
The IUPAC name of 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine (CID 161186111) is 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine.
What is the SMILES notation for 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine?
The canonical SMILES for 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine is CN.CNC(=O)c1c2cc(Br)c(N)cc2nn1-c1ccc(F)cc1.Nc1cc2nn(-c3ccc(F)cc3)c(C(=O)O)c2cc1Br.
What is the InChIKey of 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine?
The InChIKey is UTCGDDUEIBURSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4O.C14H9BrFN3O2.CH5N/c1-19-15(22)14-10-6-11(16)12(18)7-13(10)20-21(14)9-4-2-8(17)3-5-9;15-10-5-9-12(6-11(10)17)18-19(13(9)14(20)21)8-3-1-7(16)2-4-8;1-2/h2-7H,18H2,1H3,(H,19,22);1-6H,17H2,(H,20,21);2H2,1H3.
What are the key properties of 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine?
6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine has a molecular weight of 744.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-bromo-2-(4-fluorophenyl)indazole-3-carboxylic acid;6-amino-5-bromo-2-(4-fluorophenyl)-N-methylindazole-3-carboxamide;methanamine is sourced from PubChem (CID 161186111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).