2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid

C32H33F4N7O5 — CID 66953411

IUPAC2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(CC(=O)NC2Cc3ccccc3C2)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32FN7O3.C2HF3O2/c1-35-27-26(28(40)38(30(35)41)17-25(39)33-23-12-19-4-2-3-5-20(19)13-23)37(16-18-6-8-22(31)9-7-18)29(34-27)36-11-10-21-14-32-15-24(21)36;3-2(4,5)1(6)7/h2-9,21,23-24,32H,10-17H2,1H3,(H,33,39);(H,6,7)
InChIKeyIXOYQEYRJLWZES-UHFFFAOYSA-N
MW671.65 g/mol
LogP1.80
Rot. Bonds6

About 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid

2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 66953411) has the molecular formula C32H33F4N7O5 and a molecular weight of 671.65 g/mol. Its IUPAC name is 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID66953411
Molecular FormulaC32H33F4N7O5
Molecular Weight671.65 g/mol
Exact Mass671.25
IUPAC Name2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(CC(=O)NC2Cc3ccccc3C2)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32FN7O3.C2HF3O2/c1-35-27-26(28(40)38(30(35)41)17-25(39)33-23-12-19-4-2-3-5-20(19)13-23)37(16-18-6-8-22(31)9-7-18)29(34-27)36-11-10-21-14-32-15-24(21)36;3-2(4,5)1(6)7/h2-9,21,23-24,32H,10-17H2,1H3,(H,33,39);(H,6,7)
InChIKeyIXOYQEYRJLWZES-UHFFFAOYSA-N
XLogP1.80
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.65
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid (CID 66953411) is 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid is Cn1c(=O)n(CC(=O)NC2Cc3ccccc3C2)c(=O)c2c1nc(N1CCC3CNCC31)n2Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IXOYQEYRJLWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O3.C2HF3O2/c1-35-27-26(28(40)38(30(35)41)17-25(39)33-23-12-19-4-2-3-5-20(19)13-23)37(16-18-6-8-22(31)9-7-18)29(34-27)36-11-10-21-14-32-15-24(21)36;3-2(4,5)1(6)7/h2-9,21,23-24,32H,10-17H2,1H3,(H,33,39);(H,6,7).
What are the key properties of 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid?
2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 671.65 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]-N-(2,3-dihydro-1H-inden-2-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66953411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).