5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C30H29F2N7O3 — CID 121435947

IUPAC5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CC(C(F)F)n1cccn1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1
InChIInChI=1S/C30H29F2N7O3/c31-27(32)25(38-14-4-13-34-38)17-26(40)36-15-11-30(42,12-16-36)19-37-20-33-28-24(29(37)41)18-35-39(28)23-9-7-22(8-10-23)21-5-2-1-3-6-21/h1-10,13-14,18,20,25,27,42H,11-12,15-17,19H2
InChIKeyJLCZHZFPXXALFM-UHFFFAOYSA-N
MW573.60 g/mol
LogP3.70
Rot. Bonds8

About 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 121435947) has the molecular formula C30H29F2N7O3 and a molecular weight of 573.60 g/mol. Its IUPAC name is 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID121435947
Molecular FormulaC30H29F2N7O3
Molecular Weight573.60 g/mol
Exact Mass573.23
IUPAC Name5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CC(C(F)F)n1cccn1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1
InChIInChI=1S/C30H29F2N7O3/c31-27(32)25(38-14-4-13-34-38)17-26(40)36-15-11-30(42,12-16-36)19-37-20-33-28-24(29(37)41)18-35-39(28)23-9-7-22(8-10-23)21-5-2-1-3-6-21/h1-10,13-14,18,20,25,27,42H,11-12,15-17,19H2
InChIKeyJLCZHZFPXXALFM-UHFFFAOYSA-N
XLogP3.70
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

5-[[1-[(3R)-4,4-difluoro-3-pyrazol-1-ylbutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436565
5-[[4-hydroxy-1-[(3R)-3-pyrazol-1-ylbutanoyl]piperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436175
5-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 134274616
1-(4-fluorophenyl)-5-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435744
5-[[1-[(3R)-3-(3-chloropyrazol-1-yl)-4,4-difluorobutanoyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121436302
5-[[1-(6-fluoropyridine-3-carbonyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 121435814
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-[[4-hydroxy-1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436072
5-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436049
1-[4-(4-chlorophenyl)phenyl]-5-[[1-(cyclopropanecarbonyl)-4-hydroxypiperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436787
4-hydroxy-4-[[1-[4-(4-hydroxy-4-methylpiperidin-1-yl)phenyl]-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 121436374

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 121435947) is 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is O=C(CC(C(F)F)n1cccn1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(-c4ccccc4)cc3)c2=O)CC1.
What is the InChIKey of 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JLCZHZFPXXALFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O3/c31-27(32)25(38-14-4-13-34-38)17-26(40)36-15-11-30(42,12-16-36)19-37-20-33-28-24(29(37)41)18-35-39(28)23-9-7-22(8-10-23)21-5-2-1-3-6-21/h1-10,13-14,18,20,25,27,42H,11-12,15-17,19H2.
What are the key properties of 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 573.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4,4-difluoro-3-pyrazol-1-ylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]-1-(4-phenylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 121435947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).