3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid

C27H24ClN5O6S — CID 118959517

About 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid

3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid (PubChem CID 118959517) has the molecular formula C27H24ClN5O6S and a molecular weight of 582.04 g/mol. Its IUPAC name is 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid
• PubChem CID: 118959517
• Molecular Formula: C27H24ClN5O6S
• Molecular Weight: 582.04 g/mol
• Exact Mass: 581.11
• IUPAC Name: 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid
• SMILES: CC(C)(C)C(=O)n1nc(-c2cc(C(=O)c3cccnc3)c(=O)n(CC(=O)C(=O)O)c2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C27H24ClN5O6S/c1-27(2,3)26(39)33-22(30-12-17-6-7-21(28)40-17)10-19(31-33)16-9-18(23(35)15-5-4-8-29-11-15)24(36)32(13-16)14-20(34)25(37)38/h4-11,13,30H,12,14H2,1-3H3,(H,37,38)
• InChIKey: KIDFFUKXJPJJIX-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 153.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.04
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid?

The IUPAC name of 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid (CID 118959517) is 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid.

What is the SMILES notation for 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid?

The canonical SMILES for 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid is CC(C)(C)C(=O)n1nc(-c2cc(C(=O)c3cccnc3)c(=O)n(CC(=O)C(=O)O)c2)cc1NCc1ccc(Cl)s1.

What is the InChIKey of 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid?

The InChIKey is KIDFFUKXJPJJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O6S/c1-27(2,3)26(39)33-22(30-12-17-6-7-21(28)40-17)10-19(31-33)16-9-18(23(35)15-5-4-8-29-11-15)24(36)32(13-16)14-20(34)25(37)38/h4-11,13,30H,12,14H2,1-3H3,(H,37,38).

What are the key properties of 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid?

3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid has a molecular weight of 582.04 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-2-oxo-3-(pyridine-3-carbonyl)-1-pyridinyl]-2-oxopropanoic acid is sourced from PubChem (CID 118959517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).