2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid

C27H26ClN5O5S — CID 130423118

About 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid

2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid (PubChem CID 130423118) has the molecular formula C27H26ClN5O5S and a molecular weight of 568.06 g/mol. Its IUPAC name is 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
• PubChem CID: 130423118
• Molecular Formula: C27H26ClN5O5S
• Molecular Weight: 568.06 g/mol
• Exact Mass: 567.13
• IUPAC Name: 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
• SMILES: Cc1cc(=O)n(CC(=O)c2ccccn2)c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1C(=O)O
• InChI: InChI=1S/C27H26ClN5O5S/c1-15-11-22(35)32(14-19(34)17-7-5-6-10-29-17)24(23(15)25(36)37)18-12-21(30-13-16-8-9-20(28)39-16)33(31-18)26(38)27(2,3)4/h5-12,30H,13-14H2,1-4H3,(H,36,37)
• InChIKey: NSOSSEDRIOXSTJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 136.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.06
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid (CID 130423118) is 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid is Cc1cc(=O)n(CC(=O)c2ccccn2)c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)c1C(=O)O.

What is the InChIKey of 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

The InChIKey is NSOSSEDRIOXSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O5S/c1-15-11-22(35)32(14-19(34)17-7-5-6-10-29-17)24(23(15)25(36)37)18-12-21(30-13-16-8-9-20(28)39-16)33(31-18)26(38)27(2,3)4/h5-12,30H,13-14H2,1-4H3,(H,36,37).

What are the key properties of 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid?

2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid has a molecular weight of 568.06 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-4-methyl-6-oxo-1-(2-oxo-2-pyridin-2-ylethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 130423118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).