N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

C18H25FN4O4S — CID 55978031

About N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide

N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (PubChem CID 55978031) has the molecular formula C18H25FN4O4S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• PubChem CID: 55978031
• Molecular Formula: C18H25FN4O4S
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.16
• IUPAC Name: N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
• SMILES: CCN(CCCNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1)S(C)(=O)=O
• InChI: InChI=1S/C18H25FN4O4S/c1-3-22(28(2,26)27)12-4-11-20-18(25)16-9-10-17(24)23(21-16)13-14-5-7-15(19)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H,20,25)
• InChIKey: MCXKEIJQWNPWOD-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The IUPAC name of N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide (CID 55978031) is N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide.

What is the SMILES notation for N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The canonical SMILES for N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is CCN(CCCNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1)S(C)(=O)=O.

What is the InChIKey of N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

The InChIKey is MCXKEIJQWNPWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O4S/c1-3-22(28(2,26)27)12-4-11-20-18(25)16-9-10-17(24)23(21-16)13-14-5-7-15(19)8-6-14/h5-8H,3-4,9-13H2,1-2H3,(H,20,25).

What are the key properties of N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide?

N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[ethyl(methylsulfonyl)amino]propyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide is sourced from PubChem (CID 55978031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).