6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide

C20H18FN7O4S — CID 70492824

IUPAC6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide
SMILESCCCCc1cc(=O)c(C(=O)NS(=O)(=O)c2ncc3[nH]cnc3n2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN7O4S/c1-2-3-4-14-9-16(29)17(26-28(14)13-7-5-12(21)6-8-13)19(30)27-33(31,32)20-22-10-15-18(25-20)24-11-23-15/h5-11H,2-4H2,1H3,(H,27,30)(H,22,23,24,25)
InChIKeyDMOKMAHCFJCGEV-UHFFFAOYSA-N
MW471.47 g/mol
LogP1.50
Rot. Bonds7

About 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide

6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide (PubChem CID 70492824) has the molecular formula C20H18FN7O4S and a molecular weight of 471.47 g/mol. Its IUPAC name is 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide
PubChem CID70492824
Molecular FormulaC20H18FN7O4S
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Name6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide
SMILESCCCCc1cc(=O)c(C(=O)NS(=O)(=O)c2ncc3[nH]cnc3n2)nn1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN7O4S/c1-2-3-4-14-9-16(29)17(26-28(14)13-7-5-12(21)6-8-13)19(30)27-33(31,32)20-22-10-15-18(25-20)24-11-23-15/h5-11H,2-4H2,1H3,(H,27,30)(H,22,23,24,25)
InChIKeyDMOKMAHCFJCGEV-UHFFFAOYSA-N
XLogP1.50
TPSA152.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide?
The IUPAC name of 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide (CID 70492824) is 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide.
What is the SMILES notation for 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide?
The canonical SMILES for 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide is CCCCc1cc(=O)c(C(=O)NS(=O)(=O)c2ncc3[nH]cnc3n2)nn1-c1ccc(F)cc1.
What is the InChIKey of 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide?
The InChIKey is DMOKMAHCFJCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O4S/c1-2-3-4-14-9-16(29)17(26-28(14)13-7-5-12(21)6-8-13)19(30)27-33(31,32)20-22-10-15-18(25-20)24-11-23-15/h5-11H,2-4H2,1H3,(H,27,30)(H,22,23,24,25).
What are the key properties of 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide?
6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide has a molecular weight of 471.47 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-1-(4-fluorophenyl)-4-oxo-N-(7H-purin-2-ylsulfonyl)pyridazine-3-carboxamide is sourced from PubChem (CID 70492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).