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

C21H16F3N5O3 — CID 20974665

IUPACN-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESCn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H16F3N5O3/c1-27-10-17-19(26-27)20(31)29(9-12-2-4-13(22)5-3-12)21(32)28(17)11-18(30)25-16-7-6-14(23)8-15(16)24/h2-8,10H,9,11H2,1H3,(H,25,30)
InChIKeyYOZYUERHIREBBV-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.00
Rot. Bonds5

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

N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide (PubChem CID 20974665) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
PubChem CID20974665
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC NameN-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
SMILESCn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H16F3N5O3/c1-27-10-17-19(26-27)20(31)29(9-12-2-4-13(22)5-3-12)21(32)28(17)11-18(30)25-16-7-6-14(23)8-15(16)24/h2-8,10H,9,11H2,1H3,(H,25,30)
InChIKeyYOZYUERHIREBBV-UHFFFAOYSA-N
XLogP2.00
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 22425354
N-(2-ethylphenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974657
2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-propan-2-ylacetamide
CID 20974676
N-(3-ethylphenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide
CID 20974667
ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 20974653
N-(2,4-difluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 18569554
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
2-[2-ethyl-6-[(4-fluorophenyl)methyl]-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 20974562
N-(4-chloro-2-fluorophenyl)-2-(5,7-dioxo-6-propyl-[1,2]thiazolo[4,3-d]pyrimidin-4-yl)acetamide
CID 53153171
N-(3-chloro-2-methylphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 46860994
N-(2,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688890
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetamide
CID 46922656

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide (CID 20974665) is N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide is Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c(=O)n2CC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is YOZYUERHIREBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-27-10-17-19(26-27)20(31)29(9-12-2-4-13(22)5-3-12)21(32)28(17)11-18(30)25-16-7-6-14(23)8-15(16)24/h2-8,10H,9,11H2,1H3,(H,25,30).
What are the key properties of N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide?
N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 443.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 20974665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).