[(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate

C27H31FN6O6 — CID 58923075

About [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate

[(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate (PubChem CID 58923075) has the molecular formula C27H31FN6O6 and a molecular weight of 554.58 g/mol. Its IUPAC name is [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate
• PubChem CID: 58923075
• Molecular Formula: C27H31FN6O6
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.23
• IUPAC Name: [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate
• SMILES: CC(=O)OC(C(=O)N1Cc2cnn(C)c2C1)[C@@H](OC(C)=O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1
• InChI: InChI=1S/C27H31FN6O6/c1-16(35)39-24(25(40-17(2)36)27(38)34-14-20-13-31-32(3)23(20)15-34)26(37)30-12-18-6-8-33(9-7-18)22-5-4-21(28)10-19(22)11-29/h4-5,10,13,18,24-25H,6-9,12,14-15H2,1-3H3,(H,30,37)/t24-,25?/m1/s1
• InChIKey: SGFIMNIKNJOWNI-IKOFQBKESA-N
• XLogP: 1.17
• TPSA: 146.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate?

The IUPAC name of [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate (CID 58923075) is [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate.

What is the SMILES notation for [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate?

The canonical SMILES for [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate is CC(=O)OC(C(=O)N1Cc2cnn(C)c2C1)[C@@H](OC(C)=O)C(=O)NCC1CCN(c2ccc(F)cc2C#N)CC1.

What is the InChIKey of [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate?

The InChIKey is SGFIMNIKNJOWNI-IKOFQBKESA-N. The full InChI is InChI=1S/C27H31FN6O6/c1-16(35)39-24(25(40-17(2)36)27(38)34-14-20-13-31-32(3)23(20)15-34)26(37)30-12-18-6-8-33(9-7-18)22-5-4-21(28)10-19(22)11-29/h4-5,10,13,18,24-25H,6-9,12,14-15H2,1-3H3,(H,30,37)/t24-,25?/m1/s1.

What are the key properties of [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate?

[(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate has a molecular weight of 554.58 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-acetyloxy-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-4-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 58923075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).