5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid

C21H15F3N4O7 — CID 166065982

IUPAC5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3n[nH]c(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C21H15F3N4O7/c1-33-12-4-3-9(22)16(24)8(12)7-35-14-6-11(10(23)5-13(14)34-2)28-19(29)15-17(20(30)31)26-27-18(15)25-21(28)32/h3-6H,7H2,1-2H3,(H,30,31)(H2,25,26,27,32)
InChIKeyAGAZFWJQFVIHHS-UHFFFAOYSA-N
MW492.37 g/mol
LogP2.11
Rot. Bonds7

About 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid

5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid (PubChem CID 166065982) has the molecular formula C21H15F3N4O7 and a molecular weight of 492.37 g/mol. Its IUPAC name is 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid
PubChem CID166065982
Molecular FormulaC21H15F3N4O7
Molecular Weight492.37 g/mol
Exact Mass492.09
IUPAC Name5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid
SMILESCOc1cc(F)c(-n2c(=O)[nH]c3n[nH]c(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F
InChIInChI=1S/C21H15F3N4O7/c1-33-12-4-3-9(22)16(24)8(12)7-35-14-6-11(10(23)5-13(14)34-2)28-19(29)15-17(20(30)31)26-27-18(15)25-21(28)32/h3-6H,7H2,1-2H3,(H,30,31)(H2,25,26,27,32)
InChIKeyAGAZFWJQFVIHHS-UHFFFAOYSA-N
XLogP2.11
TPSA148.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid (CID 166065982) is 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid is COc1cc(F)c(-n2c(=O)[nH]c3n[nH]c(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F.
What is the InChIKey of 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
The InChIKey is AGAZFWJQFVIHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O7/c1-33-12-4-3-9(22)16(24)8(12)7-35-14-6-11(10(23)5-13(14)34-2)28-19(29)15-17(20(30)31)26-27-18(15)25-21(28)32/h3-6H,7H2,1-2H3,(H,30,31)(H2,25,26,27,32).
What are the key properties of 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid?
5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid has a molecular weight of 492.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-4,6-dioxo-2,7-dihydropyrazolo[3,4-d]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 166065982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).