N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C26H28BrN7O5S — CID 67512351

About N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 67512351) has the molecular formula C26H28BrN7O5S and a molecular weight of 630.53 g/mol. Its IUPAC name is N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 67512351
• Molecular Formula: C26H28BrN7O5S
• Molecular Weight: 630.53 g/mol
• Exact Mass: 629.11
• IUPAC Name: N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3nonc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1
• InChI: InChI=1S/C26H28BrN7O5S/c1-15-23(32-39-31-15)25(35)29-11-4-12-33(40(3,37)38)22-14-21-20(13-19(22)16-5-6-16)24(26(36)28-2)34(30-21)18-9-7-17(27)8-10-18/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H,28,36)(H,29,35)
• InChIKey: ICDNOXRGCRALSG-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 152.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 67512351) is N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is CNC(=O)c1c2cc(C3CC3)c(N(CCCNC(=O)c3nonc3C)S(C)(=O)=O)cc2nn1-c1ccc(Br)cc1.

What is the InChIKey of N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is ICDNOXRGCRALSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN7O5S/c1-15-23(32-39-31-15)25(35)29-11-4-12-33(40(3,37)38)22-14-21-20(13-19(22)16-5-6-16)24(26(36)28-2)34(30-21)18-9-7-17(27)8-10-18/h7-10,13-14,16H,4-6,11-12H2,1-3H3,(H,28,36)(H,29,35).

What are the key properties of N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 630.53 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(4-bromophenyl)-5-cyclopropyl-3-(methylcarbamoyl)indazol-6-yl]-methylsulfonylamino]propyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 67512351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).