methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate

C26H25ClFN5O4 — CID 162659731

IUPACmethyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C26H25ClFN5O4/c1-37-25(35)22(19-4-2-3-5-21(19)27)31-12-10-26(36,11-13-31)15-32-16-29-23-20(24(32)34)14-30-33(23)18-8-6-17(28)7-9-18/h2-9,14,16,22,36H,10-13,15H2,1H3
InChIKeyIDNJMPDIBUXBLT-UHFFFAOYSA-N
MW525.97 g/mol
LogP3.12
Rot. Bonds6

About methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate (PubChem CID 162659731) has the molecular formula C26H25ClFN5O4 and a molecular weight of 525.97 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate
PubChem CID162659731
Molecular FormulaC26H25ClFN5O4
Molecular Weight525.97 g/mol
Exact Mass525.16
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C26H25ClFN5O4/c1-37-25(35)22(19-4-2-3-5-21(19)27)31-12-10-26(36,11-13-31)15-32-16-29-23-20(24(32)34)14-30-33(23)18-8-6-17(28)7-9-18/h2-9,14,16,22,36H,10-13,15H2,1H3
InChIKeyIDNJMPDIBUXBLT-UHFFFAOYSA-N
XLogP3.12
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.97
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-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
5-[[1-[(2,4-Dichlorophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 162663931
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 methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate (CID 162659731) is methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate?
The InChIKey is IDNJMPDIBUXBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4/c1-37-25(35)22(19-4-2-3-5-21(19)27)31-12-10-26(36,11-13-31)15-32-16-29-23-20(24(32)34)14-30-33(23)18-8-6-17(28)7-9-18/h2-9,14,16,22,36H,10-13,15H2,1H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate has a molecular weight of 525.97 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetate is sourced from PubChem (CID 162659731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).