N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide

C49H43F3N12O6S — CID 155661136

About N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide

N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide (PubChem CID 155661136) has the molecular formula C49H43F3N12O6S and a molecular weight of 985.02 g/mol. Its IUPAC name is N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
• PubChem CID: 155661136
• Molecular Formula: C49H43F3N12O6S
• Molecular Weight: 985.02 g/mol
• Exact Mass: 984.31
• IUPAC Name: N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCNC(=O)[C@H](C)NC(=O)c3n[nH]c4cc(NCc5cccc(NC(=O)c6cc(-n7cncc7C)cc(C(F)(F)F)c6)c5)ccc34)cc2)c2[nH]cc(C#N)c12
• InChI: InChI=1S/C49H43F3N12O6S/c1-27-7-14-40(44-42(27)33(22-53)25-58-44)63-71(69,70)38-11-8-31(9-12-38)46(66)56-16-15-55-45(65)29(3)59-48(68)43-39-13-10-35(21-41(39)61-62-43)57-24-30-5-4-6-36(17-30)60-47(67)32-18-34(49(50,51)52)20-37(19-32)64-26-54-23-28(64)2/h4-14,17-21,23,25-26,29,57-58,63H,15-16,24H2,1-3H3,(H,55,65)(H,56,66)(H,59,68)(H,60,67)(H,61,62)/t29-/m0/s1
• InChIKey: HFHAWJKPHJFDJS-LJAQVGFWSA-N
• XLogP: 7.07
• TPSA: 260.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.02
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide (CID 155661136) is N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCNC(=O)[C@H](C)NC(=O)c3n[nH]c4cc(NCc5cccc(NC(=O)c6cc(-n7cncc7C)cc(C(F)(F)F)c6)c5)ccc34)cc2)c2[nH]cc(C#N)c12.

What is the InChIKey of N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?

The InChIKey is HFHAWJKPHJFDJS-LJAQVGFWSA-N. The full InChI is InChI=1S/C49H43F3N12O6S/c1-27-7-14-40(44-42(27)33(22-53)25-58-44)63-71(69,70)38-11-8-31(9-12-38)46(66)56-16-15-55-45(65)29(3)59-48(68)43-39-13-10-35(21-41(39)61-62-43)57-24-30-5-4-6-36(17-30)60-47(67)32-18-34(49(50,51)52)20-37(19-32)64-26-54-23-28(64)2/h4-14,17-21,23,25-26,29,57-58,63H,15-16,24H2,1-3H3,(H,55,65)(H,56,66)(H,59,68)(H,60,67)(H,61,62)/t29-/m0/s1.

What are the key properties of N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide?

N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide has a molecular weight of 985.02 g/mol, XLogP of 7.07, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide is sourced from PubChem (CID 155661136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).