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

C57H44F20N12O3 — CID 145199285

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

1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-1-methylcyclopropyl]methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 145199285) has the molecular formula C57H44F20N12O3 and a molecular weight of 1325.02 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-1-methylcyclopropyl]methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-1-methylcyclopropyl]methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
• PubChem CID: 145199285
• Molecular Formula: C57H44F20N12O3
• Molecular Weight: 1325.02 g/mol
• Exact Mass: 1324.33
• IUPAC Name: 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-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)nn2C(c2ccc(C(F)(F)F)c(F)c2)C2(C)CC2Cc2nc3c(c(CC(F)(F)F)nn3C(c3ccc(C(F)(F)F)c(F)c3)C3(C)CC3Cc3nc4c(c(CC(F)(F)F)nn4C(C)c4ccc(C(F)(F)F)cc4)c(=O)[nH]3)c(=O)[nH]2)c(=O)[nH]1
• InChI: InChI=1S/C57H44F20N12O3/c1-22(24-5-9-27(10-6-24)55(69,70)71)87-45-40(34(84-87)19-52(60,61)62)48(91)82-37(80-45)15-28-18-51(28,4)43(26-8-12-31(33(59)14-26)57(75,76)77)89-46-41(36(86-89)21-54(66,67)68)49(92)83-38(81-46)16-29-17-50(29,3)42(25-7-11-30(32(58)13-25)56(72,73)74)88-44-39(47(90)79-23(2)78-44)35(85-88)20-53(63,64)65/h5-14,22,28-29,42-43H,15-21H2,1-4H3,(H,78,79,90)(H,80,82,91)(H,81,83,92)
• InChIKey: FFVKTBTXUZUZAN-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 190.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.02
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-1-methylcyclopropyl]methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 145199285) is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-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-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-1-methylcyclopropyl]methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?

The canonical SMILES for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-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)nn2C(c2ccc(C(F)(F)F)c(F)c2)C2(C)CC2Cc2nc3c(c(CC(F)(F)F)nn3C(c3ccc(C(F)(F)F)c(F)c3)C3(C)CC3Cc3nc4c(c(CC(F)(F)F)nn4C(C)c4ccc(C(F)(F)F)cc4)c(=O)[nH]3)c(=O)[nH]2)c(=O)[nH]1.

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

The InChIKey is FFVKTBTXUZUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44F20N12O3/c1-22(24-5-9-27(10-6-24)55(69,70)71)87-45-40(34(84-87)19-52(60,61)62)48(91)82-37(80-45)15-28-18-51(28,4)43(26-8-12-31(33(59)14-26)57(75,76)77)89-46-41(36(86-89)21-54(66,67)68)49(92)83-38(81-46)16-29-17-50(29,3)42(25-7-11-30(32(58)13-25)56(72,73)74)88-44-39(47(90)79-23(2)78-44)35(85-88)20-53(63,64)65/h5-14,22,28-29,42-43H,15-21H2,1-4H3,(H,78,79,90)(H,80,82,91)(H,81,83,92).

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

1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-1-methylcyclopropyl]methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 1325.02 g/mol, XLogP of 13.27, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[2-[[1-[[3-fluoro-4-(trifluoromethyl)phenyl]-[1-methyl-2-[[4-oxo-3-(2,2,2-trifluoroethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]cyclopropyl]methyl]-4-oxo-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]-1-methylcyclopropyl]methyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 145199285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).