2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide

C23H21F2N5O3 — CID 53023229

IUPAC2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O3/c1-3-30-21-20(14(2)27-30)28(13-19(31)26-18-10-8-17(25)9-11-18)23(33)29(22(21)32)12-15-4-6-16(24)7-5-15/h4-11H,3,12-13H2,1-2H3,(H,26,31)
InChIKeyHPSWRJONUADMFL-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.65
Rot. Bonds6

About 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide

2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 53023229) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID53023229
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H21F2N5O3/c1-3-30-21-20(14(2)27-30)28(13-19(31)26-18-10-8-17(25)9-11-18)23(33)29(22(21)32)12-15-4-6-16(24)7-5-15/h4-11H,3,12-13H2,1-2H3,(H,26,31)
InChIKeyHPSWRJONUADMFL-UHFFFAOYSA-N
XLogP2.65
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023243
N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050880
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050874
1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione
CID 53050847
1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 93052395
N-(3,4-dimethylphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023253
methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53050810
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53043189
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043214

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide (CID 53023229) is 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide is CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is HPSWRJONUADMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-3-30-21-20(14(2)27-30)28(13-19(31)26-18-10-8-17(25)9-11-18)23(33)29(22(21)32)12-15-4-6-16(24)7-5-15/h4-11H,3,12-13H2,1-2H3,(H,26,31).
What are the key properties of 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 453.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 53023229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).