2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide

C26H32BrN5O4S — CID 67512805

IUPAC2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C(C)C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C26H32BrN5O4S/c1-16(2)25(33)29-12-5-13-31(37(4,35)36)23-15-22-21(14-20(23)17-6-7-17)24(26(34)28-3)32(30-22)19-10-8-18(27)9-11-19/h8-11,14-17H,5-7,12-13H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyCJNQOHZWJLMVQQ-UHFFFAOYSA-N
MW590.54 g/mol
LogP3.95
Rot. Bonds10

About 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide

2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide (PubChem CID 67512805) has the molecular formula C26H32BrN5O4S and a molecular weight of 590.54 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide
PubChem CID67512805
Molecular FormulaC26H32BrN5O4S
Molecular Weight590.54 g/mol
Exact Mass589.14
IUPAC Name2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide
SMILESCNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C(C)C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
InChIInChI=1S/C26H32BrN5O4S/c1-16(2)25(33)29-12-5-13-31(37(4,35)36)23-15-22-21(14-20(23)17-6-7-17)24(26(34)28-3)32(30-22)19-10-8-18(27)9-11-19/h8-11,14-17H,5-7,12-13H2,1-4H3,(H,28,34)(H,29,33)
InChIKeyCJNQOHZWJLMVQQ-UHFFFAOYSA-N
XLogP3.95
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide (CID 67512805) is 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)C(C)C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide?
The InChIKey is CJNQOHZWJLMVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O4S/c1-16(2)25(33)29-12-5-13-31(37(4,35)36)23-15-22-21(14-20(23)17-6-7-17)24(26(34)28-3)32(30-22)19-10-8-18(27)9-11-19/h8-11,14-17H,5-7,12-13H2,1-4H3,(H,28,34)(H,29,33).
What are the key properties of 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide?
2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide has a molecular weight of 590.54 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-cyclopropyl-N-methyl-6-[3-(2-methylpropanoylamino)propyl-methylsulfonylamino]indazole-3-carboxamide is sourced from PubChem (CID 67512805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).