3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione

C72H78F3N9O12 — CID 159670481

About 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]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-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 159670481) 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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 159670481
• 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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione
• SMILES: CCC1NC(=O)c2c1ccc(F)c2Nc1c(N[C@@H](c2ccc(C)o2)C(C)(C)C)c(=O)c1=O.Cc1cc([C@H](Nc2c(Nc3c(F)cc(C)c4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1ccc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C25H28FN3O4.C24H26FN3O4.C23H24FN3O4/c1-10-9-15(33-13(10)4)23(25(5,6)7)29-20-19(21(30)22(20)31)28-18-14(26)8-11(2)16-12(3)27-24(32)17(16)18;1-6-14-12-8-9-13(25)17(16(12)23(31)26-14)27-18-19(21(30)20(18)29)28-22(24(3,4)5)15-10-7-11(2)32-15;1-10-6-9-14(31-10)21(23(3,4)5)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-11(2)25-22(30)15(12)16/h8-9,12,23,28-29H,1-7H3,(H,27,32);7-10,14,22,27-28H,6H2,1-5H3,(H,26,31);6-9,11,21,26-27H,1-5H3,(H,25,30)/t12-,23-;14?,22-;11-,21-/m000/s1
• InChIKey: MTXZYHIULUWYSL-BPNVYYHXSA-N
• XLogP: 13.22
• TPSA: 301.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1318.46
LogP ≤ 5	13.22
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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 159670481) is 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is CCC1NC(=O)c2c1ccc(F)c2Nc1c(N[C@@H](c2ccc(C)o2)C(C)(C)C)c(=O)c1=O.Cc1cc([C@H](Nc2c(Nc3c(F)cc(C)c4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)oc1C.Cc1ccc([C@H](Nc2c(Nc3c(F)ccc4c3C(=O)N[C@H]4C)c(=O)c2=O)C(C)(C)C)o1.

What is the InChIKey of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is MTXZYHIULUWYSL-BPNVYYHXSA-N. The full InChI is InChI=1S/C25H28FN3O4.C24H26FN3O4.C23H24FN3O4/c1-10-9-15(33-13(10)4)23(25(5,6)7)29-20-19(21(30)22(20)31)28-18-14(26)8-11(2)16-12(3)27-24(32)17(16)18;1-6-14-12-8-9-13(25)17(16(12)23(31)26-14)27-18-19(21(30)20(18)29)28-22(24(3,4)5)15-10-7-11(2)32-15;1-10-6-9-14(31-10)21(23(3,4)5)27-18-17(19(28)20(18)29)26-16-13(24)8-7-12-11(2)25-22(30)15(12)16/h8-9,12,23,28-29H,1-7H3,(H,27,32);7-10,14,22,27-28H,6H2,1-5H3,(H,26,31);6-9,11,21,26-27H,1-5H3,(H,25,30)/t12-,23-;14?,22-;11-,21-/m000/s1.

What are the key properties of 3-[[(1R)-1-(4,5-dimethylfuran-2-yl)-2,2-dimethylpropyl]amino]-4-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]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-[[(1S)-5-fluoro-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-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 13.22, 16 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-1,7-dimethyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[(1-ethyl-5-fluoro-3-oxo-1,2-dihydroisoindol-4-yl)amino]cyclobut-3-ene-1,2-dione;3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-4-[[(1S)-5-fluoro-1-methyl-3-oxo-1,2-dihydroisoindol-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 159670481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).