3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

C72H78F3N9O12 — CID 159754495

About 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 159754495) has the molecular formula C72H78F3N9O12 and a molecular weight of 1318.46 g/mol. Its IUPAC name is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 159754495
• Molecular Formula: C72H78F3N9O12
• Molecular Weight: 1318.46 g/mol
• Exact Mass: 1317.57
• IUPAC Name: 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)NC4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)oc1C
• InChI: InChI=1S/3C24H26FN3O4/c3*1-10-9-15(32-12(10)3)22(24(4,5)6)28-19-18(20(29)21(19)30)27-17-14(25)8-7-13-11(2)26-23(31)16(13)17/h3*7-9,11,22,27-28H,1-6H3,(H,26,31)/t11?,22-;11-,22+;11-,22-/m010/s1
• InChIKey: NEBRBTBOSMFJSO-LHMGVQCHSA-N
• XLogP: 13.14
• TPSA: 301.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.46
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione (CID 159754495) is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)NC4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1cc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.

What is the InChIKey of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

The InChIKey is NEBRBTBOSMFJSO-LHMGVQCHSA-N. The full InChI is InChI=1S/3C24H26FN3O4/c3*1-10-9-15(32-12(10)3)22(24(4,5)6)28-19-18(20(29)21(19)30)27-17-14(25)8-7-13-11(2)26-23(31)16(13)17/h3*7-9,11,22,27-28H,1-6H3,(H,26,31)/t11?,22-;11-,22+;11-,22-/m010/s1.

What are the key properties of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione?

3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 1318.46 g/mol, XLogP of 13.14, 15 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1R)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[(5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 159754495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).