N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide

C23H25F3N4O4S — CID 140599300

About N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide

N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide (PubChem CID 140599300) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
• PubChem CID: 140599300
• Molecular Formula: C23H25F3N4O4S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.15
• IUPAC Name: N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
• SMILES: CSCCC(C(=O)Nc1cnc([C@H]2COC(C)(C)O2)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O
• InChI: InChI=1S/C23H25F3N4O4S/c1-22(2)33-12-18(34-22)16-9-28-19(10-27-16)29-20(31)17(7-8-35-3)30-11-14-13(21(30)32)5-4-6-15(14)23(24,25)26/h4-6,9-10,17-18H,7-8,11-12H2,1-3H3,(H,28,29,31)/t17?,18-/m1/s1
• InChIKey: VSFXJSAGIKPPBA-QRWMCTBCSA-N
• XLogP: 4.04
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?

The IUPAC name of N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide (CID 140599300) is N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide.

What is the SMILES notation for N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?

The canonical SMILES for N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide is CSCCC(C(=O)Nc1cnc([C@H]2COC(C)(C)O2)cn1)N1Cc2c(cccc2C(F)(F)F)C1=O.

What is the InChIKey of N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?

The InChIKey is VSFXJSAGIKPPBA-QRWMCTBCSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-22(2)33-12-18(34-22)16-9-28-19(10-27-16)29-20(31)17(7-8-35-3)30-11-14-13(21(30)32)5-4-6-15(14)23(24,25)26/h4-6,9-10,17-18H,7-8,11-12H2,1-3H3,(H,28,29,31)/t17?,18-/m1/s1.

What are the key properties of N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide?

N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide has a molecular weight of 510.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide is sourced from PubChem (CID 140599300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).