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

C27H23FN8O4 — CID 136604309

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

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 136604309) has the molecular formula C27H23FN8O4 and a molecular weight of 542.53 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 136604309
• Molecular Formula: C27H23FN8O4
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccc(N2CC(C(=O)Nc3cc(C)nn3-c3nc4c(cnn4-c4ccc(F)cc4)c(=O)[nH]3)CC2=O)cc1
• InChI: InChI=1S/C27H23FN8O4/c1-15-11-22(30-25(38)16-12-23(37)34(14-16)18-7-9-20(40-2)10-8-18)36(33-15)27-31-24-21(26(39)32-27)13-29-35(24)19-5-3-17(28)4-6-19/h3-11,13,16H,12,14H2,1-2H3,(H,30,38)(H,31,32,39)
• InChIKey: MFLKNSDXGBXERB-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 140.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 136604309) is N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3cc(C)nn3-c3nc4c(cnn4-c4ccc(F)cc4)c(=O)[nH]3)CC2=O)cc1.

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

The InChIKey is MFLKNSDXGBXERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O4/c1-15-11-22(30-25(38)16-12-23(37)34(14-16)18-7-9-20(40-2)10-8-18)36(33-15)27-31-24-21(26(39)32-27)13-29-35(24)19-5-3-17(28)4-6-19/h3-11,13,16H,12,14H2,1-2H3,(H,30,38)(H,31,32,39).

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

N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 542.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 136604309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).