6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H23F2N5O3 — CID 136930790

IUPAC6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccc(F)c(F)c4)CC3)nc21
InChIInChI=1S/C22H23F2N5O3/c1-28-21-15(12-25-28)22(32)27-18(26-21)3-2-4-19(30)29-9-7-13(8-10-29)20(31)14-5-6-16(23)17(24)11-14/h5-6,11-13H,2-4,7-10H2,1H3,(H,26,27,32)
InChIKeyLTKLZRAECIURBH-UHFFFAOYSA-N
MW443.45 g/mol
LogP2.38
Rot. Bonds6

About 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136930790) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136930790
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1ncc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccc(F)c(F)c4)CC3)nc21
InChIInChI=1S/C22H23F2N5O3/c1-28-21-15(12-25-28)22(32)27-18(26-21)3-2-4-19(30)29-9-7-13(8-10-29)20(31)14-5-6-16(23)17(24)11-14/h5-6,11-13H,2-4,7-10H2,1H3,(H,26,27,32)
InChIKeyLTKLZRAECIURBH-UHFFFAOYSA-N
XLogP2.38
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-6-[4-[4-(4-methylbenzoyl)piperidin-1-yl]-4-oxobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136929613
benzenecarboximidoyl N-methyl-1-[4-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)butanoyl]piperidine-4-carboximidate
CID 136929572
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136607500
6-fluoro-2-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-8-methyl-3H-quinazolin-4-one
CID 136607609
7-methyl-2-[4-[4-(1-methylpyrazole-4-carbonyl)piperidin-1-yl]-4-oxobutyl]-3H-thieno[3,4-d]pyrimidin-4-one
CID 136930815
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrrolo[2,3-b]pyridin-4-one
CID 149082420
2-[4-[4-[4-(2-hydroxypropan-2-yl)benzoyl]piperidin-1-yl]-4-oxobutyl]-7-methyl-3H-thieno[3,4-d]pyrimidin-4-one
CID 136930848
2-[4-[4-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136930831
7-fluoro-2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136929591
6-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167904217
6-[3-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-oxopropyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 166183082

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136930790) is 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1ncc2c(=O)[nH]c(CCCC(=O)N3CCC(C(=O)c4ccc(F)c(F)c4)CC3)nc21.
What is the InChIKey of 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LTKLZRAECIURBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-28-21-15(12-25-28)22(32)27-18(26-21)3-2-4-19(30)29-9-7-13(8-10-29)20(31)14-5-6-16(23)17(24)11-14/h5-6,11-13H,2-4,7-10H2,1H3,(H,26,27,32).
What are the key properties of 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 443.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(3,4-difluorobenzoyl)piperidin-1-yl]-4-oxobutyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136930790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).