1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C31H31N7O4S — CID 143855841

IUPAC1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C31H31N7O4S/c1-31(2,3)28(30(40)34-16-17-35-43(41,42)24-14-12-22(19-33)13-15-24)36-29(39)27-25-6-4-5-7-26(25)38(37-27)20-23-10-8-21(18-32)9-11-23/h4-15,28,35H,16-17,20H2,1-3H3,(H,34,40)(H,36,39)
InChIKeyUOQFNBDZMIOWIB-UHFFFAOYSA-N
MW597.70 g/mol
LogP3.07
Rot. Bonds10

About 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 143855841) has the molecular formula C31H31N7O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID143855841
Molecular FormulaC31H31N7O4S
Molecular Weight597.70 g/mol
Exact Mass597.22
IUPAC Name1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C31H31N7O4S/c1-31(2,3)28(30(40)34-16-17-35-43(41,42)24-14-12-22(19-33)13-15-24)36-29(39)27-25-6-4-5-7-26(25)38(37-27)20-23-10-8-21(18-32)9-11-23/h4-15,28,35H,16-17,20H2,1-3H3,(H,34,40)(H,36,39)
InChIKeyUOQFNBDZMIOWIB-UHFFFAOYSA-N
XLogP3.07
TPSA169.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2H-tetrazol-5-ylmethylamino)butan-2-yl]indazole-3-carboxamide
CID 58124229
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1S)-3-oxocyclopentyl]amino]butan-2-yl]indazole-3-carboxamide
CID 58124254
1-[(4-cyanophenyl)methyl]-N-[3,3-dimethyl-1-oxo-1-[(2-oxo-1,3-oxazolidin-5-yl)methylamino]butan-2-yl]indazole-3-carboxamide
CID 143855707
5-chloro-1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-sulfamoylethylamino)butan-2-yl]indazole-3-carboxamide
CID 58124330
1-[(4-cyanophenyl)methyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(3R)-5-oxopyrrolidin-3-yl]amino]butan-2-yl]indazole-3-carboxamide
CID 70795497
2-[[(2S)-2-[[1-[(4-fluorophenyl)methyl]indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]ethanesulfinic acid
CID 70969200
N-[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124519
N-(4-cyanophenyl)sulfonyl-1-[[4-(difluoromethoxy)phenyl]methyl]indazole-3-carboxamide
CID 166984505
N-[3,3-dimethyl-1-[2-(4-methylpiperazin-1-yl)ethylamino]-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124546
1-[(4-fluorophenyl)methyl]-N-[(2S)-1-[[2-(3-hydroxypropylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
CID 58124651
N-[(2S)-1-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
CID 58124257
3-[[(2S)-2-[[1-(4-cyanobutyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 68893087

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 143855841) is 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(Cc2ccc(C#N)cc2)c2ccccc12)C(=O)NCCNS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is UOQFNBDZMIOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4S/c1-31(2,3)28(30(40)34-16-17-35-43(41,42)24-14-12-22(19-33)13-15-24)36-29(39)27-25-6-4-5-7-26(25)38(37-27)20-23-10-8-21(18-32)9-11-23/h4-15,28,35H,16-17,20H2,1-3H3,(H,34,40)(H,36,39).
What are the key properties of 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 597.70 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-N-[1-[2-[(4-cyanophenyl)sulfonylamino]ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 143855841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).