6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide

C27H30FN5O3S — CID 58138883

IUPAC6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2cc(CCCN(C)C)cc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30FN5O3S/c1-29-37(35,36)23-12-6-19(7-13-23)17-30-27(34)24-15-20(5-4-14-32(2)3)16-26-25(24)18-31-33(26)22-10-8-21(28)9-11-22/h6-13,15-16,18,29H,4-5,14,17H2,1-3H3,(H,30,34)
InChIKeyXVMARDVUXFWJNU-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.50
Rot. Bonds10

About 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide

6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide (PubChem CID 58138883) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide.

Molecular Properties

Compound Name6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
PubChem CID58138883
Molecular FormulaC27H30FN5O3S
Molecular Weight523.63 g/mol
Exact Mass523.21
IUPAC Name6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide
SMILESCNS(=O)(=O)c1ccc(CNC(=O)c2cc(CCCN(C)C)cc3c2cnn3-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H30FN5O3S/c1-29-37(35,36)23-12-6-19(7-13-23)17-30-27(34)24-15-20(5-4-14-32(2)3)16-26-25(24)18-31-33(26)22-10-8-21(28)9-11-22/h6-13,15-16,18,29H,4-5,14,17H2,1-3H3,(H,30,34)
InChIKeyXVMARDVUXFWJNU-UHFFFAOYSA-N
XLogP3.50
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide?
The IUPAC name of 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide (CID 58138883) is 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide.
What is the SMILES notation for 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide?
The canonical SMILES for 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide is CNS(=O)(=O)c1ccc(CNC(=O)c2cc(CCCN(C)C)cc3c2cnn3-c2ccc(F)cc2)cc1.
What is the InChIKey of 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide?
The InChIKey is XVMARDVUXFWJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-29-37(35,36)23-12-6-19(7-13-23)17-30-27(34)24-15-20(5-4-14-32(2)3)16-26-25(24)18-31-33(26)22-10-8-21(28)9-11-22/h6-13,15-16,18,29H,4-5,14,17H2,1-3H3,(H,30,34).
What are the key properties of 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide?
6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-N-[[4-(methylsulfamoyl)phenyl]methyl]indazole-4-carboxamide is sourced from PubChem (CID 58138883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).