2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid

C28H26F3N7O4 — CID 66813251

IUPAC2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2Cc2ncccc2C(=O)O)n(CC)c1=O
InChIInChI=1S/C28H26F3N7O4/c1-3-11-37-25(39)22-24(36(4-2)27(37)42)34-23(38(22)16-21-20(26(40)41)9-6-10-32-21)18-13-33-35(15-18)14-17-7-5-8-19(12-17)28(29,30)31/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,40,41)
InChIKeyBOCOUISUDOKQKZ-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.86
Rot. Bonds9

About 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid

2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 66813251) has the molecular formula C28H26F3N7O4 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid
PubChem CID66813251
Molecular FormulaC28H26F3N7O4
Molecular Weight581.56 g/mol
Exact Mass581.20
IUPAC Name2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid
SMILESCCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2Cc2ncccc2C(=O)O)n(CC)c1=O
InChIInChI=1S/C28H26F3N7O4/c1-3-11-37-25(39)22-24(36(4-2)27(37)42)34-23(38(22)16-21-20(26(40)41)9-6-10-32-21)18-13-33-35(15-18)14-17-7-5-8-19(12-17)28(29,30)31/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,40,41)
InChIKeyBOCOUISUDOKQKZ-UHFFFAOYSA-N
XLogP3.86
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid (CID 66813251) is 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2Cc2ncccc2C(=O)O)n(CC)c1=O.
What is the InChIKey of 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is BOCOUISUDOKQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O4/c1-3-11-37-25(39)22-24(36(4-2)27(37)42)34-23(38(22)16-21-20(26(40)41)9-6-10-32-21)18-13-33-35(15-18)14-17-7-5-8-19(12-17)28(29,30)31/h5-10,12-13,15H,3-4,11,14,16H2,1-2H3,(H,40,41).
What are the key properties of 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid?
2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 581.56 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 66813251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).