3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

C31H23FN4O4 — CID 69427541

IUPAC3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCn1c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3cccc4ccccc34)nc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C31H23FN4O4/c1-34-29(37)26-27(21-10-6-11-22(16-21)30(38)39)36(18-23-12-5-9-20-8-2-3-14-25(20)23)33-28(26)35(31(34)40)17-19-7-4-13-24(32)15-19/h2-16H,17-18H2,1H3,(H,38,39)
InChIKeyKUDKHKHXQDHSBE-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.65
Rot. Bonds6

About 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 69427541) has the molecular formula C31H23FN4O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
PubChem CID69427541
Molecular FormulaC31H23FN4O4
Molecular Weight534.55 g/mol
Exact Mass534.17
IUPAC Name3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCn1c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3cccc4ccccc34)nc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C31H23FN4O4/c1-34-29(37)26-27(21-10-6-11-22(16-21)30(38)39)36(18-23-12-5-9-20-8-2-3-14-25(20)23)33-28(26)35(31(34)40)17-19-7-4-13-24(32)15-19/h2-16H,17-18H2,1H3,(H,38,39)
InChIKeyKUDKHKHXQDHSBE-UHFFFAOYSA-N
XLogP4.65
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (CID 69427541) is 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is Cn1c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3cccc4ccccc34)nc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is KUDKHKHXQDHSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN4O4/c1-34-29(37)26-27(21-10-6-11-22(16-21)30(38)39)36(18-23-12-5-9-20-8-2-3-14-25(20)23)33-28(26)35(31(34)40)17-19-7-4-13-24(32)15-19/h2-16H,17-18H2,1H3,(H,38,39).
What are the key properties of 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 534.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3-fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 69427541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).