2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide

C24H23ClF3N7O4 — CID 129078397

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide (PubChem CID 129078397) has the molecular formula C24H23ClF3N7O4 and a molecular weight of 565.94 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
• PubChem CID: 129078397
• Molecular Formula: C24H23ClF3N7O4
• Molecular Weight: 565.94 g/mol
• Exact Mass: 565.15
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
• SMILES: CC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1noc(C(F)(F)F)n1
• InChI: InChI=1S/C24H23ClF3N7O4/c1-12(20-33-22(39-34-20)24(26,27)28)30-18(36)11-35-10-14-3-2-13(8-16(14)21(35)37)19-17(25)9-29-23(32-19)31-15-4-6-38-7-5-15/h2-3,8-9,12,15H,4-7,10-11H2,1H3,(H,30,36)(H,29,31,32)
• InChIKey: BLMSXXYFSFAIRA-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 135.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.94
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide (CID 129078397) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide is CC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1noc(C(F)(F)F)n1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide?

The InChIKey is BLMSXXYFSFAIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N7O4/c1-12(20-33-22(39-34-20)24(26,27)28)30-18(36)11-35-10-14-3-2-13(8-16(14)21(35)37)19-17(25)9-29-23(32-19)31-15-4-6-38-7-5-15/h2-3,8-9,12,15H,4-7,10-11H2,1H3,(H,30,36)(H,29,31,32).

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide has a molecular weight of 565.94 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 129078397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).