ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H27FN6O5 — CID 86691713

About ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 86691713) has the molecular formula C29H27FN6O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 86691713
• Molecular Formula: C29H27FN6O5
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.20
• IUPAC Name: ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(CCCN4C(=O)c5ccccc5C4=O)c3=O)nc12
• InChI: InChI=1S/C29H27FN6O5/c1-2-41-29(40)22-16-31-36-14-10-24(32-25(22)36)34-12-5-9-23(34)21-15-18(30)17-33(26(21)37)11-6-13-35-27(38)19-7-3-4-8-20(19)28(35)39/h3-4,7-8,10,14-17,23H,2,5-6,9,11-13H2,1H3/t23-/m1/s1
• InChIKey: CHTDRINFVDJBOK-HSZRJFAPSA-N
• XLogP: 3.23
• TPSA: 119.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 86691713) is ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(CCCN4C(=O)c5ccccc5C4=O)c3=O)nc12.

What is the InChIKey of ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is CHTDRINFVDJBOK-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H27FN6O5/c1-2-41-29(40)22-16-31-36-14-10-24(32-25(22)36)34-12-5-9-23(34)21-15-18(30)17-33(26(21)37)11-6-13-35-27(38)19-7-3-4-8-20(19)28(35)39/h3-4,7-8,10,14-17,23H,2,5-6,9,11-13H2,1H3/t23-/m1/s1.

What are the key properties of ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 558.57 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2R)-2-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 86691713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).