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

C28H25FN4O4 — CID 69430734

IUPAC3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccc(F)c4ccccc34)nc21
InChIInChI=1S/C28H25FN4O4/c1-16(2)14-32-25-23(26(34)31(3)28(32)37)24(17-7-6-8-18(13-17)27(35)36)33(30-25)15-19-11-12-22(29)21-10-5-4-9-20(19)21/h4-13,16H,14-15H2,1-3H3,(H,35,36)
InChIKeyFJFKYPWPNRXLLG-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.26
Rot. Bonds6

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

3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 69430734) has the molecular formula C28H25FN4O4 and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
PubChem CID69430734
Molecular FormulaC28H25FN4O4
Molecular Weight500.53 g/mol
Exact Mass500.19
IUPAC Name3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccc(F)c4ccccc34)nc21
InChIInChI=1S/C28H25FN4O4/c1-16(2)14-32-25-23(26(34)31(3)28(32)37)24(17-7-6-8-18(13-17)27(35)36)33(30-25)15-19-11-12-22(29)21-10-5-4-9-20(19)21/h4-13,16H,14-15H2,1-3H3,(H,35,36)
InChIKeyFJFKYPWPNRXLLG-UHFFFAOYSA-N
XLogP4.26
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (CID 69430734) is 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccc(F)c4ccccc34)nc21.
What is the InChIKey of 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is FJFKYPWPNRXLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O4/c1-16(2)14-32-25-23(26(34)31(3)28(32)37)24(17-7-6-8-18(13-17)27(35)36)33(30-25)15-19-11-12-22(29)21-10-5-4-9-20(19)21/h4-13,16H,14-15H2,1-3H3,(H,35,36).
What are the key properties of 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 500.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 69430734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).