4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid

C26H24FN5O5 — CID 121435664

IUPAC4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid
SMILESCc1cc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)ccc1C(=O)O
InChIInChI=1S/C26H24FN5O5/c1-16-12-19(6-7-20(16)25(35)36)32-22-21(13-29-32)24(34)31(15-28-22)14-26(37)8-10-30(11-9-26)23(33)17-2-4-18(27)5-3-17/h2-7,12-13,15,37H,8-11,14H2,1H3,(H,35,36)
InChIKeyLMKZUBMVUTWKBH-UHFFFAOYSA-N
MW505.51 g/mol
LogP2.40
Rot. Bonds5

About 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid

4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid (PubChem CID 121435664) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid
PubChem CID121435664
Molecular FormulaC26H24FN5O5
Molecular Weight505.51 g/mol
Exact Mass505.18
IUPAC Name4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid
SMILESCc1cc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)ccc1C(=O)O
InChIInChI=1S/C26H24FN5O5/c1-16-12-19(6-7-20(16)25(35)36)32-22-21(13-29-32)24(34)31(15-28-22)14-26(37)8-10-30(11-9-26)23(33)17-2-4-18(27)5-3-17/h2-7,12-13,15,37H,8-11,14H2,1H3,(H,35,36)
InChIKeyLMKZUBMVUTWKBH-UHFFFAOYSA-N
XLogP2.40
TPSA130.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-fluoro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162667031
Methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162668878
Methyl 3-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162646990
Methyl 2-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162648069
3-Chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid
CID 162677224
methyl 4-{2-[1-(2,3-dimethylphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]acetamido}benzoate
CID 16802761
methyl 4-(2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 16798509
Methyl 4-[6-(2-fluorophenyl)-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl]benzoate
CID 57898051
6-[Cyclohexyl-[[2-methyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]amino]pyridine-3-carboxylic acid
CID 68156754
1-(4-fluorophenyl)-5-[[4-hydroxy-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoyl]piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-one
CID 121435626
5-[[1-(4-Fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-1-[4-(1-hydroxycyclopropyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 121435629
Methyl-4-(5-((1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl)methyl)-4-oxo-4,5-dihydropyrazolo[3,4-d]pyrimidin-1-yl)benzoate
CID 121435665

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid (CID 121435664) is 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid is Cc1cc(-n2ncc3c(=O)n(CC4(O)CCN(C(=O)c5ccc(F)cc5)CC4)cnc32)ccc1C(=O)O.
What is the InChIKey of 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid?
The InChIKey is LMKZUBMVUTWKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-16-12-19(6-7-20(16)25(35)36)32-22-21(13-29-32)24(34)31(15-28-22)14-26(37)8-10-30(11-9-26)23(33)17-2-4-18(27)5-3-17/h2-7,12-13,15,37H,8-11,14H2,1H3,(H,35,36).
What are the key properties of 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid?
4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid has a molecular weight of 505.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(4-fluorobenzoyl)-4-hydroxypiperidin-4-yl]methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 121435664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).