N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

C26H34FN5O4S — CID 58124693

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C26H34FN5O4S/c1-17(2)31-37(35,36)15-14-28-25(34)23(26(3,4)5)29-24(33)22-20-8-6-7-9-21(20)32(30-22)16-18-10-12-19(27)13-11-18/h6-13,17,23,31H,14-16H2,1-5H3,(H,28,34)(H,29,33)/t23-/m1/s1
InChIKeyFVAXTYNHJGRUGT-HSZRJFAPSA-N
MW531.65 g/mol
LogP2.81
Rot. Bonds10

About N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide

N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 58124693) has the molecular formula C26H34FN5O4S and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID58124693
Molecular FormulaC26H34FN5O4S
Molecular Weight531.65 g/mol
Exact Mass531.23
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
SMILESCC(C)NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C
InChIInChI=1S/C26H34FN5O4S/c1-17(2)31-37(35,36)15-14-28-25(34)23(26(3,4)5)29-24(33)22-20-8-6-7-9-21(20)32(30-22)16-18-10-12-19(27)13-11-18/h6-13,17,23,31H,14-16H2,1-5H3,(H,28,34)(H,29,33)/t23-/m1/s1
InChIKeyFVAXTYNHJGRUGT-HSZRJFAPSA-N
XLogP2.81
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide with MolForge

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
Adb-butinaca
CID 155907792
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Amb-fubinaca
CID 119026173
MDMB-Fubinaca
CID 119025665
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
Adb-fubinaca
CID 58124399
5F-Adb
CID 121491649
App-butinaca
CID 154735174
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 58124693) is N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is CC(C)NS(=O)(=O)CCNC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
The InChIKey is FVAXTYNHJGRUGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34FN5O4S/c1-17(2)31-37(35,36)15-14-28-25(34)23(26(3,4)5)29-24(33)22-20-8-6-7-9-21(20)32(30-22)16-18-10-12-19(27)13-11-18/h6-13,17,23,31H,14-16H2,1-5H3,(H,28,34)(H,29,33)/t23-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide has a molecular weight of 531.65 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide is sourced from PubChem (CID 58124693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).