7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide

C27H30FN5O3S — CID 91108848

IUPAC7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide
SMILESCCCC(NC(=O)C1=CCC(CC)=Cc2c1cnn2-c1ccc(F)cc1)c1cncc(S(=O)(=O)NC)c1
InChIInChI=1S/C27H30FN5O3S/c1-4-6-25(19-14-22(16-30-15-19)37(35,36)29-3)32-27(34)23-12-7-18(5-2)13-26-24(23)17-31-33(26)21-10-8-20(28)9-11-21/h8-17,25,29H,4-7H2,1-3H3,(H,32,34)
InChIKeyXBBCVOLERCOHLT-UHFFFAOYSA-N
MW523.63 g/mol
LogP4.55
Rot. Bonds9

About 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide

7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide (PubChem CID 91108848) has the molecular formula C27H30FN5O3S and a molecular weight of 523.63 g/mol. Its IUPAC name is 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide.

Molecular Properties

Compound Name7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide
PubChem CID91108848
Molecular FormulaC27H30FN5O3S
Molecular Weight523.63 g/mol
Exact Mass523.21
IUPAC Name7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide
SMILESCCCC(NC(=O)C1=CCC(CC)=Cc2c1cnn2-c1ccc(F)cc1)c1cncc(S(=O)(=O)NC)c1
InChIInChI=1S/C27H30FN5O3S/c1-4-6-25(19-14-22(16-30-15-19)37(35,36)29-3)32-27(34)23-12-7-18(5-2)13-26-24(23)17-31-33(26)21-10-8-20(28)9-11-21/h8-17,25,29H,4-7H2,1-3H3,(H,32,34)
InChIKeyXBBCVOLERCOHLT-UHFFFAOYSA-N
XLogP4.55
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide?
The IUPAC name of 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide (CID 91108848) is 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide.
What is the SMILES notation for 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide?
The canonical SMILES for 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide is CCCC(NC(=O)C1=CCC(CC)=Cc2c1cnn2-c1ccc(F)cc1)c1cncc(S(=O)(=O)NC)c1.
What is the InChIKey of 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide?
The InChIKey is XBBCVOLERCOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3S/c1-4-6-25(19-14-22(16-30-15-19)37(35,36)29-3)32-27(34)23-12-7-18(5-2)13-26-24(23)17-31-33(26)21-10-8-20(28)9-11-21/h8-17,25,29H,4-7H2,1-3H3,(H,32,34).
What are the key properties of 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide?
7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-(4-fluorophenyl)-N-[1-[5-(methylsulfamoyl)-3-pyridinyl]butyl]-6H-cyclohepta[d]pyrazole-4-carboxamide is sourced from PubChem (CID 91108848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).