tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane

C39H52F3N7O3 — CID 178118925

About tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane

tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane (PubChem CID 178118925) has the molecular formula C39H52F3N7O3 and a molecular weight of 723.89 g/mol. Its IUPAC name is tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane.

Molecular Properties

• Compound Name: tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane
• PubChem CID: 178118925
• Molecular Formula: C39H52F3N7O3
• Molecular Weight: 723.89 g/mol
• Exact Mass: 723.41
• IUPAC Name: tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane
• SMILES: CC.CC.CC(c1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O)n1ncc2c1CN(C(=O)OC(C)(C)C)C2.Cn1cnnc1CC1CCC1
• InChI: InChI=1S/C27H27F3N4O3.C8H13N3.2C2H6/c1-16(34-23-15-32(13-18(23)12-31-34)25(36)37-26(2,3)4)17-10-20-21(22(11-17)27(28,29)30)14-33(24(20)35)19-8-6-5-7-9-19;1-11-6-9-10-8(11)5-7-3-2-4-7;2*1-2/h5-12,16H,13-15H2,1-4H3;6-7H,2-5H2,1H3;2*1-2H3
• InChIKey: RSSDKTUCFQPABI-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 98.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.89
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane?

The IUPAC name of tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane (CID 178118925) is tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane.

What is the SMILES notation for tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane?

The canonical SMILES for tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane is CC.CC.CC(c1cc2c(c(C(F)(F)F)c1)CN(c1ccccc1)C2=O)n1ncc2c1CN(C(=O)OC(C)(C)C)C2.Cn1cnnc1CC1CCC1.

What is the InChIKey of tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane?

The InChIKey is RSSDKTUCFQPABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3.C8H13N3.2C2H6/c1-16(34-23-15-32(13-18(23)12-31-34)25(36)37-26(2,3)4)17-10-20-21(22(11-17)27(28,29)30)14-33(24(20)35)19-8-6-5-7-9-19;1-11-6-9-10-8(11)5-7-3-2-4-7;2*1-2/h5-12,16H,13-15H2,1-4H3;6-7H,2-5H2,1H3;2*1-2H3.

What are the key properties of tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane?

tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane has a molecular weight of 723.89 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[1-[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]ethyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;3-(cyclobutylmethyl)-4-methyl-1,2,4-triazole;ethane is sourced from PubChem (CID 178118925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).