3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid

C25H23ClFN5O4 — CID 162677224

IUPAC3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
InChIInChI=1S/C25H23ClFN5O4/c26-21-11-16(24(34)35)1-2-17(21)13-30-9-7-25(36,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-18(27)4-6-19/h1-6,11-12,15,36H,7-10,13-14H2,(H,34,35)
InChIKeyHSRHDHJRFAFJRF-UHFFFAOYSA-N
MW511.94 g/mol
LogP3.10
Rot. Bonds6

About 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid

3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid (PubChem CID 162677224) has the molecular formula C25H23ClFN5O4 and a molecular weight of 511.94 g/mol. Its IUPAC name is 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid
PubChem CID162677224
Molecular FormulaC25H23ClFN5O4
Molecular Weight511.94 g/mol
Exact Mass511.14
IUPAC Name3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1
InChIInChI=1S/C25H23ClFN5O4/c26-21-11-16(24(34)35)1-2-17(21)13-30-9-7-25(36,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-18(27)4-6-19/h1-6,11-12,15,36H,7-10,13-14H2,(H,34,35)
InChIKeyHSRHDHJRFAFJRF-UHFFFAOYSA-N
XLogP3.10
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162649296
Methyl 3-bromo-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162656558
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
5-[[1-[(2-Chloro-4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162646966
Methyl 4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162668878
5-[[1-[(4-Chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162671269
5-[[1-[(2-Chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162674293
Ethyl 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoate
CID 162646358
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]-N-hydroxybenzamide
CID 162656069
3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-N-methylbenzamide
CID 162657809

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 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) is 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(O)(Cn3cnc4c(cnn4-c4ccc(F)cc4)c3=O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid?
The InChIKey is HSRHDHJRFAFJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O4/c26-21-11-16(24(34)35)1-2-17(21)13-30-9-7-25(36,8-10-30)14-31-15-28-22-20(23(31)33)12-29-32(22)19-5-3-18(27)4-6-19/h1-6,11-12,15,36H,7-10,13-14H2,(H,34,35).
What are the key properties of 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid?
3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid has a molecular weight of 511.94 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 162677224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).