N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C28H25FN8O3 — CID 136604527

About N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 136604527) has the molecular formula C28H25FN8O3 and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 136604527
• Molecular Formula: C28H25FN8O3
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.20
• IUPAC Name: N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1
• InChI: InChI=1S/C28H25FN8O3/c1-15-4-7-21(10-16(15)2)36-25-22(13-30-36)27(40)33-28(32-25)37-23(11-17(3)34-37)31-26(39)18-12-24(38)35(14-18)20-8-5-19(29)6-9-20/h4-11,13,18H,12,14H2,1-3H3,(H,31,39)(H,32,33,40)
• InChIKey: BBCZIWOPMSNXSE-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 130.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 136604527) is N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1.

What is the InChIKey of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is BBCZIWOPMSNXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O3/c1-15-4-7-21(10-16(15)2)36-25-22(13-30-36)27(40)33-28(32-25)37-23(11-17(3)34-37)31-26(39)18-12-24(38)35(14-18)20-8-5-19(29)6-9-20/h4-11,13,18H,12,14H2,1-3H3,(H,31,39)(H,32,33,40).

What are the key properties of N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 540.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136604527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).