2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide

C24H21ClF3N5O3 — CID 129078173

About 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide (PubChem CID 129078173) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide
• PubChem CID: 129078173
• Molecular Formula: C24H21ClF3N5O3
• Molecular Weight: 519.91 g/mol
• Exact Mass: 519.13
• IUPAC Name: 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide
• SMILES: CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)NC(c2ccccc2)C(O)C(F)(F)F)C3)n1
• InChI: InChI=1S/C24H21ClF3N5O3/c1-29-23-30-10-17(25)19(32-23)14-7-8-15-11-33(22(36)16(15)9-14)12-18(34)31-20(21(35)24(26,27)28)13-5-3-2-4-6-13/h2-10,20-21,35H,11-12H2,1H3,(H,31,34)(H,29,30,32)
• InChIKey: ZDSYMQDVEFYXSD-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.91
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide (CID 129078173) is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)NC(c2ccccc2)C(O)C(F)(F)F)C3)n1.

What is the InChIKey of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide?

The InChIKey is ZDSYMQDVEFYXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c1-29-23-30-10-17(25)19(32-23)14-7-8-15-11-33(22(36)16(15)9-14)12-18(34)31-20(21(35)24(26,27)28)13-5-3-2-4-6-13/h2-10,20-21,35H,11-12H2,1H3,(H,31,34)(H,29,30,32).

What are the key properties of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide?

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide has a molecular weight of 519.91 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3,3-trifluoro-2-hydroxy-1-phenylpropyl)acetamide is sourced from PubChem (CID 129078173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).