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

C24H23ClF3N7O3 — CID 121436302

IUPAC5-[[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
SMILESO=C(C[C@H](C(F)F)n1ccc(Cl)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C24H23ClF3N7O3/c25-19-5-8-34(31-19)18(21(27)28)11-20(36)32-9-6-24(38,7-10-32)13-33-14-29-22-17(23(33)37)12-30-35(22)16-3-1-15(26)2-4-16/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m1/s1
InChIKeyLDGUVUYIEBEKHP-GOSISDBHSA-N
MW549.94 g/mol
LogP2.82
Rot. Bonds7

About 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

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 (PubChem CID 121436302) has the molecular formula C24H23ClF3N7O3 and a molecular weight of 549.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID121436302
Molecular FormulaC24H23ClF3N7O3
Molecular Weight549.94 g/mol
Exact Mass549.15
IUPAC Name5-[[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
SMILESO=C(C[C@H](C(F)F)n1ccc(Cl)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C24H23ClF3N7O3/c25-19-5-8-34(31-19)18(21(27)28)11-20(36)32-9-6-24(38,7-10-32)13-33-14-29-22-17(23(33)37)12-30-35(22)16-3-1-15(26)2-4-16/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m1/s1
InChIKeyLDGUVUYIEBEKHP-GOSISDBHSA-N
XLogP2.82
TPSA111.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
3-[[1-[(3S)-4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(4-fluorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 121435926
1-(4-fluorophenyl)-5-[[4-hydroxy-1-(3-pyrazol-1-ylbutanoyl)piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435744
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxy-N-propan-2-ylpiperidine-1-carboxamide
CID 121456946
propan-2-yl 4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 121436924
5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 121436212
N-[(4-fluorophenyl)methyl]-4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxamide
CID 121436377
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[(3R)-pyrrolidine-3-carbonyl]piperidin-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121436765
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H](C(F)F)n1ccc(Cl)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 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?
The InChIKey is LDGUVUYIEBEKHP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23ClF3N7O3/c25-19-5-8-34(31-19)18(21(27)28)11-20(36)32-9-6-24(38,7-10-32)13-33-14-29-22-17(23(33)37)12-30-35(22)16-3-1-15(26)2-4-16/h1-5,8,12,14,18,21,38H,6-7,9-11,13H2/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.94 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121436302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).