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

C29H27FN6O5 — CID 67471122

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

methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67471122) has the molecular formula C29H27FN6O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 67471122
• Molecular Formula: C29H27FN6O5
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.20
• IUPAC Name: methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: COC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cn(CC(C)CN4C(=O)c5ccccc5C4=O)c3=O)nc12
• InChI: InChI=1S/C29H27FN6O5/c1-17(15-35-27(38)19-6-3-4-7-20(19)28(35)39)14-33-16-18(30)12-21(26(33)37)23-8-5-10-34(23)24-9-11-36-25(32-24)22(13-31-36)29(40)41-2/h3-4,6-7,9,11-13,16-17,23H,5,8,10,14-15H2,1-2H3
• InChIKey: YGELRZGAHYUOQP-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 119.11 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.09
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 methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67471122) is methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

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

The canonical SMILES for methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cn(CC(C)CN4C(=O)c5ccccc5C4=O)c3=O)nc12.

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

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

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

methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-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 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[1-[3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67471122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).