1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

C27H32F3N5O3 — CID 139375833

IUPAC1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1
InChIInChI=1S/C27H32F3N5O3/c1-19(13-27(28,29)30)23(36)33-12-11-26(38,25(16-33)9-5-6-10-25)17-34-18-31-22-21(24(34)37)14-32-35(22)15-20-7-3-2-4-8-20/h2-4,7-8,14,18-19,38H,5-6,9-13,15-17H2,1H3/t19-,26?/m1/s1
InChIKeySRNFVCNJJZSQRN-ICCFGIFFSA-N
MW531.58 g/mol
LogP3.75
Rot. Bonds6

About 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one

1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 139375833) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID139375833
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1
InChIInChI=1S/C27H32F3N5O3/c1-19(13-27(28,29)30)23(36)33-12-11-26(38,25(16-33)9-5-6-10-25)17-34-18-31-22-21(24(34)37)14-32-35(22)15-20-7-3-2-4-8-20/h2-4,7-8,14,18-19,38H,5-6,9-13,15-17H2,1H3/t19-,26?/m1/s1
InChIKeySRNFVCNJJZSQRN-ICCFGIFFSA-N
XLogP3.75
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

5-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 145961432
5-[[1-[(3S)-4,4-difluoro-3-(3-methylpyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 155539687
US11807646, Example 183
CID 139370315
US11807646, Example 182
CID 139370435
US11807646, Example 176
CID 139370451
US11807646, Example 167
CID 139370622
US11807646, Example 172
CID 139375463
US11807646, Example 204
CID 139375462
US11807646, Example 177
CID 139375470
5-((4-Hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 145981076
5-[[4-Hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 178314010
5-[(1-Acetyl-4-hydroxypiperidin-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-one
CID 121435634

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 139375833) is 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3c(cnn3Cc3ccccc3)c2=O)C2(CCCC2)C1.
What is the InChIKey of 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SRNFVCNJJZSQRN-ICCFGIFFSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-19(13-27(28,29)30)23(36)33-12-11-26(38,25(16-33)9-5-6-10-25)17-34-18-31-22-21(24(34)37)14-32-35(22)15-20-7-3-2-4-8-20/h2-4,7-8,14,18-19,38H,5-6,9-13,15-17H2,1H3/t19-,26?/m1/s1.
What are the key properties of 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 531.58 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[[10-hydroxy-7-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-7-azaspiro[4.5]decan-10-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 139375833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).