4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one

C26H28ClN7O3S — CID 118959927

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one (PubChem CID 118959927) has the molecular formula C26H28ClN7O3S and a molecular weight of 554.08 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one
• PubChem CID: 118959927
• Molecular Formula: C26H28ClN7O3S
• Molecular Weight: 554.08 g/mol
• Exact Mass: 553.17
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one
• SMILES: CN(C)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)cc(=O)n1CC(=O)c1cnccn1
• InChI: InChI=1S/C26H28ClN7O3S/c1-26(2,3)25(37)34-22(30-13-17-6-7-21(27)38-17)12-18(31-34)16-10-23(32(4)5)33(24(36)11-16)15-20(35)19-14-28-8-9-29-19/h6-12,14,30H,13,15H2,1-5H3
• InChIKey: SUYUYWOKMHJATF-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 115.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.08
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one (CID 118959927) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one is CN(C)c1cc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)cc(=O)n1CC(=O)c1cnccn1.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one?

The InChIKey is SUYUYWOKMHJATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O3S/c1-26(2,3)25(37)34-22(30-13-17-6-7-21(27)38-17)12-18(31-34)16-10-23(32(4)5)33(24(36)11-16)15-20(35)19-14-28-8-9-29-19/h6-12,14,30H,13,15H2,1-5H3.

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one?

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one has a molecular weight of 554.08 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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]-6-(dimethylamino)-1-(2-oxo-2-pyrazin-2-ylethyl)pyridin-2-one is sourced from PubChem (CID 118959927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).