4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one

C24H24ClFN6O2S — CID 118959837

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one (PubChem CID 118959837) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one
• PubChem CID: 118959837
• Molecular Formula: C24H24ClFN6O2S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.14
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one
• SMILES: CC(C)(C)C(=O)n1nc(-c2cc(=O)n(CCc3ccnnc3)cc2F)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C24H24ClFN6O2S/c1-24(2,3)23(34)32-21(27-13-16-4-5-20(25)35-16)11-19(30-32)17-10-22(33)31(14-18(17)26)9-7-15-6-8-28-29-12-15/h4-6,8,10-12,14,27H,7,9,13H2,1-3H3
• InChIKey: KDQFTWKXOIZGSE-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one (CID 118959837) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cc(=O)n(CCc3ccnnc3)cc2F)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?

The InChIKey is KDQFTWKXOIZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-24(2,3)23(34)32-21(27-13-16-4-5-20(25)35-16)11-19(30-32)17-10-22(33)31(14-18(17)26)9-7-15-6-8-28-29-12-15/h4-6,8,10-12,14,27H,7,9,13H2,1-3H3.

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one has a molecular weight of 515.01 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one is sourced from PubChem (CID 118959837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).