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

C26H34FN5O4S — CID 70969157

IUPACN-[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(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)
InChIKeyFVAXTYNHJGRUGT-UHFFFAOYSA-N
MW531.65 g/mol
LogP2.81
Rot. Bonds10

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

N-[3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (PubChem CID 70969157) has the molecular formula C26H34FN5O4S and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[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-[3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide
PubChem CID70969157
Molecular FormulaC26H34FN5O4S
Molecular Weight531.65 g/mol
Exact Mass531.23
IUPAC NameN-[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(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)
InChIKeyFVAXTYNHJGRUGT-UHFFFAOYSA-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

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Related Compounds

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CID 119026173
CID 119025665
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CID 71301472
CID 71301472
CID 86567422
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CID 58124399
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CID 121491649
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CID 154735174
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CID 102144602
CID 102144602

Frequently Asked Questions

What is the IUPAC name of N-[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-[3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide (CID 70969157) is N-[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-[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-[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(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C.
What is the InChIKey of N-[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-UHFFFAOYSA-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).
What are the key properties of N-[3,3-dimethyl-1-oxo-1-[2-(propan-2-ylsulfamoyl)ethylamino]butan-2-yl]-1-[(4-fluorophenyl)methyl]indazole-3-carboxamide?
N-[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-[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 70969157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).