6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid

C37H34F6N8O3 — CID 155148575

IUPAC6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cc2cnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)cn2)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C37H34F6N8O3/c38-36(39,40)27-5-1-3-7-31(27)48-13-21-17-50(18-22(21)14-48)33(52)30-12-44-26(11-45-30)9-25-10-29(34(53)54)47-35(46-25)51-19-23-15-49(16-24(23)20-51)32-8-4-2-6-28(32)37(41,42)43/h1-8,10-12,21-24H,9,13-20H2,(H,53,54)/t21-,22+,23-,24+
InChIKeyATAHWNHTNXMGIV-WAPCQROESA-N
MW752.72 g/mol
LogP5.37
Rot. Bonds7

About 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid

6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid (PubChem CID 155148575) has the molecular formula C37H34F6N8O3 and a molecular weight of 752.72 g/mol. Its IUPAC name is 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid
PubChem CID155148575
Molecular FormulaC37H34F6N8O3
Molecular Weight752.72 g/mol
Exact Mass752.27
IUPAC Name6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cc2cnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)cn2)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIInChI=1S/C37H34F6N8O3/c38-36(39,40)27-5-1-3-7-31(27)48-13-21-17-50(18-22(21)14-48)33(52)30-12-44-26(11-45-30)9-25-10-29(34(53)54)47-35(46-25)51-19-23-15-49(16-24(23)20-51)32-8-4-2-6-28(32)37(41,42)43/h1-8,10-12,21-24H,9,13-20H2,(H,53,54)/t21-,22+,23-,24+
InChIKeyATAHWNHTNXMGIV-WAPCQROESA-N
XLogP5.37
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.72
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid (CID 155148575) is 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(Cc2cnc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)cn2)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.
What is the InChIKey of 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid?
The InChIKey is ATAHWNHTNXMGIV-WAPCQROESA-N. The full InChI is InChI=1S/C37H34F6N8O3/c38-36(39,40)27-5-1-3-7-31(27)48-13-21-17-50(18-22(21)14-48)33(52)30-12-44-26(11-45-30)9-25-10-29(34(53)54)47-35(46-25)51-19-23-15-49(16-24(23)20-51)32-8-4-2-6-28(32)37(41,42)43/h1-8,10-12,21-24H,9,13-20H2,(H,53,54)/t21-,22+,23-,24+.
What are the key properties of 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid?
6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid has a molecular weight of 752.72 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazin-2-yl]methyl]-2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 155148575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).