(5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

C23H15F4N5O4 — CID 98153243

About (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

(5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (PubChem CID 98153243) has the molecular formula C23H15F4N5O4 and a molecular weight of 501.40 g/mol. Its IUPAC name is (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.

Molecular Properties

• Compound Name: (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
• PubChem CID: 98153243
• Molecular Formula: C23H15F4N5O4
• Molecular Weight: 501.40 g/mol
• Exact Mass: 501.11
• IUPAC Name: (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1
• InChI: InChI=1S/C23H15F4N5O4/c1-11-15(19(34)32(30-11)14-5-3-2-4-6-14)22(23(25,26)27)16-17(28-20(22)35)31(21(36)29-18(16)33)13-9-7-12(24)8-10-13/h2-10,30H,1H3,(H,28,35)(H,29,33,36)/t22-/m1/s1
• InChIKey: RXXSSNKKZXOUIU-JOCHJYFZSA-N
• XLogP: 2.25
• TPSA: 121.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.40
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

The IUPAC name of (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (CID 98153243) is (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.

What is the SMILES notation for (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

The canonical SMILES for (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1.

What is the InChIKey of (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

The InChIKey is RXXSSNKKZXOUIU-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H15F4N5O4/c1-11-15(19(34)32(30-11)14-5-3-2-4-6-14)22(23(25,26)27)16-17(28-20(22)35)31(21(36)29-18(16)33)13-9-7-12(24)8-10-13/h2-10,30H,1H3,(H,28,35)(H,29,33,36)/t22-/m1/s1.

What are the key properties of (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?

(5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione has a molecular weight of 501.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-(4-fluorophenyl)-5-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is sourced from PubChem (CID 98153243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).