3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid

C49H43F6N11O8 — CID 87197079

IUPAC3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CNC(=O)C4)c3)nc2n(CCN2C(=O)c3ccccc3C2=O)c1=O.O=C1CC(C(c2cccc(C(F)(F)F)c2)n2cc(C(=O)O)cn2)CN1
InChIInChI=1S/C33H29F3N8O5.C16H14F3N3O3/c1-2-10-43-31(48)25-28(41(32(43)49)11-12-42-29(46)22-8-3-4-9-23(22)30(42)47)40-27(39-25)20-16-38-44(17-20)26(19-14-24(45)37-15-19)18-6-5-7-21(13-18)33(34,35)36;17-16(18,19)12-3-1-2-9(4-12)14(10-5-13(23)20-6-10)22-8-11(7-21-22)15(24)25/h3-9,13,16-17,19,26H,2,10-12,14-15H2,1H3,(H,37,45)(H,39,40);1-4,7-8,10,14H,5-6H2,(H,20,23)(H,24,25)
InChIKeyWVCQMIJFTWIUTE-UHFFFAOYSA-N
MW1027.94 g/mol
LogP5.53
Rot. Bonds13

About 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid

3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 87197079) has the molecular formula C49H43F6N11O8 and a molecular weight of 1027.94 g/mol. Its IUPAC name is 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID87197079
Molecular FormulaC49H43F6N11O8
Molecular Weight1027.94 g/mol
Exact Mass1027.32
IUPAC Name3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CNC(=O)C4)c3)nc2n(CCN2C(=O)c3ccccc3C2=O)c1=O.O=C1CC(C(c2cccc(C(F)(F)F)c2)n2cc(C(=O)O)cn2)CN1
InChIInChI=1S/C33H29F3N8O5.C16H14F3N3O3/c1-2-10-43-31(48)25-28(41(32(43)49)11-12-42-29(46)22-8-3-4-9-23(22)30(42)47)40-27(39-25)20-16-38-44(17-20)26(19-14-24(45)37-15-19)18-6-5-7-21(13-18)33(34,35)36;17-16(18,19)12-3-1-2-9(4-12)14(10-5-13(23)20-6-10)22-8-11(7-21-22)15(24)25/h3-9,13,16-17,19,26H,2,10-12,14-15H2,1H3,(H,37,45)(H,39,40);1-4,7-8,10,14H,5-6H2,(H,20,23)(H,24,25)
InChIKeyWVCQMIJFTWIUTE-UHFFFAOYSA-N
XLogP5.53
TPSA241.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.94
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid (CID 87197079) is 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid is CCCn1c(=O)c2[nH]c(-c3cnn(C(c4cccc(C(F)(F)F)c4)C4CNC(=O)C4)c3)nc2n(CCN2C(=O)c3ccccc3C2=O)c1=O.O=C1CC(C(c2cccc(C(F)(F)F)c2)n2cc(C(=O)O)cn2)CN1.
What is the InChIKey of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is WVCQMIJFTWIUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N8O5.C16H14F3N3O3/c1-2-10-43-31(48)25-28(41(32(43)49)11-12-42-29(46)22-8-3-4-9-23(22)30(42)47)40-27(39-25)20-16-38-44(17-20)26(19-14-24(45)37-15-19)18-6-5-7-21(13-18)33(34,35)36;17-16(18,19)12-3-1-2-9(4-12)14(10-5-13(23)20-6-10)22-8-11(7-21-22)15(24)25/h3-9,13,16-17,19,26H,2,10-12,14-15H2,1H3,(H,37,45)(H,39,40);1-4,7-8,10,14H,5-6H2,(H,20,23)(H,24,25).
What are the key properties of 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid?
3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 1027.94 g/mol, XLogP of 5.53, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-8-[1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione;1-[(5-oxopyrrolidin-3-yl)-[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 87197079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).