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

C53H51F3N12O8S — CID 155661152

IUPACN-[(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
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCOCCOCCNC(=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/C53H51F3N12O8S/c1-31-7-14-44(48-46(31)37(26-57)29-62-48)67-77(73,74)42-11-8-35(9-12-42)50(70)60-16-18-76-20-19-75-17-15-59-49(69)33(3)63-52(72)47-43-13-10-39(25-45(43)65-66-47)61-28-34-5-4-6-40(21-34)64-51(71)36-22-38(53(54,55)56)24-41(23-36)68-30-58-27-32(68)2/h4-14,21-25,27,29-30,33,61-62,67H,15-20,28H2,1-3H3,(H,59,69)(H,60,70)(H,63,72)(H,64,71)(H,65,66)/t33-/m0/s1
InChIKeyMUESSTNLSFTWSW-XIFFEERXSA-N
MW1073.13 g/mol
LogP7.10
Rot. Bonds22

About 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

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 (PubChem CID 155661152) has the molecular formula C53H51F3N12O8S and a molecular weight of 1073.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155661152
Molecular FormulaC53H51F3N12O8S
Molecular Weight1073.13 g/mol
Exact Mass1072.36
IUPAC NameN-[(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
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCOCCOCCNC(=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/C53H51F3N12O8S/c1-31-7-14-44(48-46(31)37(26-57)29-62-48)67-77(73,74)42-11-8-35(9-12-42)50(70)60-16-18-76-20-19-75-17-15-59-49(69)33(3)63-52(72)47-43-13-10-39(25-45(43)65-66-47)61-28-34-5-4-6-40(21-34)64-51(71)36-22-38(53(54,55)56)24-41(23-36)68-30-58-27-32(68)2/h4-14,21-25,27,29-30,33,61-62,67H,15-20,28H2,1-3H3,(H,59,69)(H,60,70)(H,63,72)(H,64,71)(H,65,66)/t33-/m0/s1
InChIKeyMUESSTNLSFTWSW-XIFFEERXSA-N
XLogP7.10
TPSA279.14 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.13
LogP ≤ 57.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 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-[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
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCOCCOCCNC(=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-[[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?
The InChIKey is MUESSTNLSFTWSW-XIFFEERXSA-N. The full InChI is InChI=1S/C53H51F3N12O8S/c1-31-7-14-44(48-46(31)37(26-57)29-62-48)67-77(73,74)42-11-8-35(9-12-42)50(70)60-16-18-76-20-19-75-17-15-59-49(69)33(3)63-52(72)47-43-13-10-39(25-45(43)65-66-47)61-28-34-5-4-6-40(21-34)64-51(71)36-22-38(53(54,55)56)24-41(23-36)68-30-58-27-32(68)2/h4-14,21-25,27,29-30,33,61-62,67H,15-20,28H2,1-3H3,(H,59,69)(H,60,70)(H,63,72)(H,64,71)(H,65,66)/t33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1073.13 g/mol, XLogP of 7.10, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155661152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).