3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid

C26H24ClN5O5S — CID 130423042

IUPAC3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid
SMILESCC(C)(C)C(=O)n1nc(-c2c(-c3ccncc3)ccc(=O)n2CC(=O)C(=O)O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C26H24ClN5O5S/c1-26(2,3)25(37)32-21(29-13-16-4-6-20(27)38-16)12-18(30-32)23-17(15-8-10-28-11-9-15)5-7-22(34)31(23)14-19(33)24(35)36/h4-12,29H,13-14H2,1-3H3,(H,35,36)
InChIKeySTNIXIQBYBAQOK-UHFFFAOYSA-N
MW554.03 g/mol
LogP4.44
Rot. Bonds8

About 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid

3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid (PubChem CID 130423042) has the molecular formula C26H24ClN5O5S and a molecular weight of 554.03 g/mol. Its IUPAC name is 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid
PubChem CID130423042
Molecular FormulaC26H24ClN5O5S
Molecular Weight554.03 g/mol
Exact Mass553.12
IUPAC Name3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid
SMILESCC(C)(C)C(=O)n1nc(-c2c(-c3ccncc3)ccc(=O)n2CC(=O)C(=O)O)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C26H24ClN5O5S/c1-26(2,3)25(37)32-21(29-13-16-4-6-20(27)38-16)12-18(30-32)23-17(15-8-10-28-11-9-15)5-7-22(34)31(23)14-19(33)24(35)36/h4-12,29H,13-14H2,1-3H3,(H,35,36)
InChIKeySTNIXIQBYBAQOK-UHFFFAOYSA-N
XLogP4.44
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.03
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid?
The IUPAC name of 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid (CID 130423042) is 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid?
The canonical SMILES for 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid is CC(C)(C)C(=O)n1nc(-c2c(-c3ccncc3)ccc(=O)n2CC(=O)C(=O)O)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid?
The InChIKey is STNIXIQBYBAQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O5S/c1-26(2,3)25(37)32-21(29-13-16-4-6-20(27)38-16)12-18(30-32)23-17(15-8-10-28-11-9-15)5-7-22(34)31(23)14-19(33)24(35)36/h4-12,29H,13-14H2,1-3H3,(H,35,36).
What are the key properties of 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid?
3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid has a molecular weight of 554.03 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-6-oxo-3-pyridin-4-yl-1-pyridinyl]-2-oxopropanoic acid is sourced from PubChem (CID 130423042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).