3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H20F4N4O2 — CID 137106725

IUPAC3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(c(CF)nn3[C@@H](C)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H20F4N4O2/c1-13(15-5-7-16(8-6-15)23(25,26)27)31-21-20(18(12-24)30-31)22(32)29-19(28-21)11-14-3-9-17(33-2)10-4-14/h3-10,13H,11-12H2,1-2H3,(H,28,29,32)/t13-/m0/s1
InChIKeyXOVPQHSVKTWVGL-ZDUSSCGKSA-N
MW460.43 g/mol
LogP4.82
Rot. Bonds6

About 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106725) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106725
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3c(c(CF)nn3[C@@H](C)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)cc1
InChIInChI=1S/C23H20F4N4O2/c1-13(15-5-7-16(8-6-15)23(25,26)27)31-21-20(18(12-24)30-31)22(32)29-19(28-21)11-14-3-9-17(33-2)10-4-14/h3-10,13H,11-12H2,1-2H3,(H,28,29,32)/t13-/m0/s1
InChIKeyXOVPQHSVKTWVGL-ZDUSSCGKSA-N
XLogP4.82
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276301
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106504
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
3-(fluoromethyl)-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875028
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106725) is 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Cc2nc3c(c(CF)nn3[C@@H](C)c3ccc(C(F)(F)F)cc3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XOVPQHSVKTWVGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-13(15-5-7-16(8-6-15)23(25,26)27)31-21-20(18(12-24)30-31)22(32)29-19(28-21)11-14-3-9-17(33-2)10-4-14/h3-10,13H,11-12H2,1-2H3,(H,28,29,32)/t13-/m0/s1.
What are the key properties of 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 460.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).