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

C57H59F3N12O10S — CID 155661141

IUPACN-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCOCCOCCOCCOCCNC(=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
InChIInChI=1S/C57H59F3N12O10S/c1-35-7-14-48(52-50(35)41(30-61)33-66-52)71-83(77,78)46-11-8-39(9-12-46)54(74)64-16-18-80-20-22-82-24-23-81-21-19-79-17-15-63-53(73)37(3)67-56(76)51-47-13-10-43(29-49(47)69-70-51)65-32-38-5-4-6-44(25-38)68-55(75)40-26-42(57(58,59)60)28-45(27-40)72-34-62-31-36(72)2/h4-14,25-29,31,33-34,37,65-66,71H,15-24,32H2,1-3H3,(H,63,73)(H,64,74)(H,67,76)(H,68,75)(H,69,70)/t37-/m0/s1
InChIKeyYCHFRDSECZABGB-QNGWXLTQSA-N
MW1161.23 g/mol
LogP7.13
Rot. Bonds28

About N-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide (PubChem CID 155661141) has the molecular formula C57H59F3N12O10S and a molecular weight of 1161.23 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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 NameN-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
PubChem CID155661141
Molecular FormulaC57H59F3N12O10S
Molecular Weight1161.23 g/mol
Exact Mass1160.41
IUPAC NameN-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCOCCOCCOCCOCCNC(=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
InChIInChI=1S/C57H59F3N12O10S/c1-35-7-14-48(52-50(35)41(30-61)33-66-52)71-83(77,78)46-11-8-39(9-12-46)54(74)64-16-18-80-20-22-82-24-23-81-21-19-79-17-15-63-53(73)37(3)67-56(76)51-47-13-10-43(29-49(47)69-70-51)65-32-38-5-4-6-44(25-38)68-55(75)40-26-42(57(58,59)60)28-45(27-40)72-34-62-31-36(72)2/h4-14,25-29,31,33-34,37,65-66,71H,15-24,32H2,1-3H3,(H,63,73)(H,64,74)(H,67,76)(H,68,75)(H,69,70)/t37-/m0/s1
InChIKeyYCHFRDSECZABGB-QNGWXLTQSA-N
XLogP7.13
TPSA297.60 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.23
LogP ≤ 57.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

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
N-[(2S)-1-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide
CID 155661152
3-anilino-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;2-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;2-methyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-(trifluoromethyl)-1H-imidazole-4-carboxamide;1-(4-methylphenyl)sulfonyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrrole-3-carboxamide;N-[4-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]-2-phenylbenzamide
CID 160933336
3-anilino-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-2-carboxamide;2-(benzylamino)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide;1-(4-methylphenyl)sulfonyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrrole-3-carboxamide;N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-phenylbenzamide
CID 157511728

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxopropan-2-yl]-6-[[3-[[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-indazole-3-carboxamide (CID 155661141) is N-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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)NCCOCCOCCOCCOCCNC(=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-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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 YCHFRDSECZABGB-QNGWXLTQSA-N. The full InChI is InChI=1S/C57H59F3N12O10S/c1-35-7-14-48(52-50(35)41(30-61)33-66-52)71-83(77,78)46-11-8-39(9-12-46)54(74)64-16-18-80-20-22-82-24-23-81-21-19-79-17-15-63-53(73)37(3)67-56(76)51-47-13-10-43(29-49(47)69-70-51)65-32-38-5-4-6-44(25-38)68-55(75)40-26-42(57(58,59)60)28-45(27-40)72-34-62-31-36(72)2/h4-14,25-29,31,33-34,37,65-66,71H,15-24,32H2,1-3H3,(H,63,73)(H,64,74)(H,67,76)(H,68,75)(H,69,70)/t37-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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 1161.23 g/mol, XLogP of 7.13, 28 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-[2-[2-[2-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]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 155661141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).