1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H17F7N4O — CID 137106487

About 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106487) has the molecular formula C20H17F7N4O and a molecular weight of 462.37 g/mol. Its IUPAC name is 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 137106487
• Molecular Formula: C20H17F7N4O
• Molecular Weight: 462.37 g/mol
• Exact Mass: 462.13
• IUPAC Name: 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• SMILES: Cc1nc2c(c(CC(F)(F)F)nn2[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2(C)CC2)c(=O)[nH]1
• InChI: InChI=1S/C20H17F7N4O/c1-9-28-16-14(17(32)29-9)13(8-19(22,23)24)30-31(16)15(18(2)5-6-18)10-3-4-11(12(21)7-10)20(25,26)27/h3-4,7,15H,5-6,8H2,1-2H3,(H,28,29,32)/t15-/m0/s1
• InChIKey: ADFNEDCRPLQMES-HNNXBMFYSA-N
• XLogP: 5.08
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.37
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The IUPAC name of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106487) is 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CC(F)(F)F)nn2[C@@H](c2ccc(C(F)(F)F)c(F)c2)C2(C)CC2)c(=O)[nH]1.

What is the InChIKey of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The InChIKey is ADFNEDCRPLQMES-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F7N4O/c1-9-28-16-14(17(32)29-9)13(8-19(22,23)24)30-31(16)15(18(2)5-6-18)10-3-4-11(12(21)7-10)20(25,26)27/h3-4,7,15H,5-6,8H2,1-2H3,(H,28,29,32)/t15-/m0/s1.

What are the key properties of 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 462.37 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).