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

C31H22F2N4O4 — CID 69431758

IUPAC3-[7-[(2,4-difluorophenyl)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(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C31H22F2N4O4/c1-35-29(38)26-27(19-8-5-9-20(14-19)30(39)40)37(17-21-10-4-7-18-6-2-3-11-24(18)21)34-28(26)36(31(35)41)16-22-12-13-23(32)15-25(22)33/h2-15H,16-17H2,1H3,(H,39,40)
InChIKeyWGKFYQLDNFVMAZ-UHFFFAOYSA-N
MW552.54 g/mol
LogP4.79
Rot. Bonds6

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

3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 69431758) has the molecular formula C31H22F2N4O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is 3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
PubChem CID69431758
Molecular FormulaC31H22F2N4O4
Molecular Weight552.54 g/mol
Exact Mass552.16
IUPAC Name3-[7-[(2,4-difluorophenyl)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(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C31H22F2N4O4/c1-35-29(38)26-27(19-8-5-9-20(14-19)30(39)40)37(17-21-10-4-7-18-6-2-3-11-24(18)21)34-28(26)36(31(35)41)16-22-12-13-23(32)15-25(22)33/h2-15H,16-17H2,1H3,(H,39,40)
InChIKeyWGKFYQLDNFVMAZ-UHFFFAOYSA-N
XLogP4.79
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (CID 69431758) is 3-[7-[(2,4-difluorophenyl)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-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[7-[(2,4-difluorophenyl)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(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is WGKFYQLDNFVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O4/c1-35-29(38)26-27(19-8-5-9-20(14-19)30(39)40)37(17-21-10-4-7-18-6-2-3-11-24(18)21)34-28(26)36(31(35)41)16-22-12-13-23(32)15-25(22)33/h2-15H,16-17H2,1H3,(H,39,40).
What are the key properties of 3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 552.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(2,4-difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 69431758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).