tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C28H37FN6O5 — CID 177301210

About tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 177301210) has the molecular formula C28H37FN6O5 and a molecular weight of 556.64 g/mol. Its IUPAC name is tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 177301210
• Molecular Formula: C28H37FN6O5
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.28
• IUPAC Name: tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCn2nc(CC3(O)CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)cc2C1
• InChI: InChI=1S/C28H37FN6O5/c1-27(2,3)40-26(38)34-12-13-35-20(17-34)14-19(32-35)16-28(39)8-10-33(11-9-28)23-6-4-18(15-21(23)29)30-22-5-7-24(36)31-25(22)37/h4,6,14-15,22,30,39H,5,7-13,16-17H2,1-3H3,(H,31,36,37)
• InChIKey: CUDFZXODMUEJBF-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 129.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 177301210) is tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(CC3(O)CCN(c4ccc(NC5CCC(=O)NC5=O)cc4F)CC3)cc2C1.

What is the InChIKey of tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is CUDFZXODMUEJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O5/c1-27(2,3)40-26(38)34-12-13-35-20(17-34)14-19(32-35)16-28(39)8-10-33(11-9-28)23-6-4-18(15-21(23)29)30-22-5-7-24(36)31-25(22)37/h4,6,14-15,22,30,39H,5,7-13,16-17H2,1-3H3,(H,31,36,37).

What are the key properties of tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]-4-hydroxypiperidin-4-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 177301210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).