5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one

C29H26ClN5O3S2 — CID 118959407

About 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one (PubChem CID 118959407) has the molecular formula C29H26ClN5O3S2 and a molecular weight of 592.15 g/mol. Its IUPAC name is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one
• PubChem CID: 118959407
• Molecular Formula: C29H26ClN5O3S2
• Molecular Weight: 592.15 g/mol
• Exact Mass: 591.12
• IUPAC Name: 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one
• SMILES: CC(C)(C)C(=O)n1nc(-c2cc(-c3cccnc3)c(=O)n(CC(=O)c3ccsc3)c2)cc1NCc1ccc(Cl)s1
• InChI: InChI=1S/C29H26ClN5O3S2/c1-29(2,3)28(38)35-26(32-14-21-6-7-25(30)40-21)12-23(33-35)20-11-22(18-5-4-9-31-13-18)27(37)34(15-20)16-24(36)19-8-10-39-17-19/h4-13,15,17,32H,14,16H2,1-3H3
• InChIKey: WILJETMPWSZWBI-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.15
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one (CID 118959407) is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one.

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

The canonical SMILES for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cc(-c3cccnc3)c(=O)n(CC(=O)c3ccsc3)c2)cc1NCc1ccc(Cl)s1.

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

The InChIKey is WILJETMPWSZWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3S2/c1-29(2,3)28(38)35-26(32-14-21-6-7-25(30)40-21)12-23(33-35)20-11-22(18-5-4-9-31-13-18)27(37)34(15-20)16-24(36)19-8-10-39-17-19/h4-13,15,17,32H,14,16H2,1-3H3.

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

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one has a molecular weight of 592.15 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-1-(2-oxo-2-thiophen-3-ylethyl)-3-pyridin-3-ylpyridin-2-one is sourced from PubChem (CID 118959407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).