(3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate

C81H83F12N19O9 — CID 161153544

About (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate

(3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate (PubChem CID 161153544) has the molecular formula C81H83F12N19O9 and a molecular weight of 1694.65 g/mol. Its IUPAC name is (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate
• PubChem CID: 161153544
• Molecular Formula: C81H83F12N19O9
• Molecular Weight: 1694.65 g/mol
• Exact Mass: 1693.64
• IUPAC Name: (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate
• SMILES: CC(=O)c1nccnc1NC(=O)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.COC(=O)c1cc(C)nc(C(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.Cc1cc(C(=O)O)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.Cc1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
• InChI: InChI=1S/C21H21F3N4O3.C20H20F3N5O3.C20H20F3N5O2.C20H22F3N5O/c1-12-7-16(20(30)31-2)26-18(25-12)19(29)28-10-13-8-27(9-14(13)11-28)17-6-4-3-5-15(17)21(22,23)24;1-11-6-15(17(29)30)25-18(24-11)26-19(31)28-9-12-7-27(8-13(12)10-28)16-5-3-2-4-14(16)20(21,22)23;1-12(29)17-18(25-7-6-24-17)26-19(30)28-10-13-8-27(9-14(13)11-28)16-5-3-2-4-15(16)20(21,22)23;1-12-7-13(2)25-18(24-12)26-19(29)28-10-14-8-27(9-15(14)11-28)17-6-4-3-5-16(17)20(21,22)23/h3-7,13-14H,8-11H2,1-2H3;2-6,12-13H,7-10H2,1H3,(H,29,30)(H,24,25,26,31);2-7,13-14H,8-11H2,1H3,(H,25,26,30);3-7,14-15H,8-11H2,1-2H3,(H,24,25,26,29)/t13-,14+;12-,13+;13-,14+;14-,15+
• InChIKey: UOZRHYIEBWSTFA-FFOWZQJTSA-N
• XLogP: 12.91
• TPSA: 314.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.65
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate?

The IUPAC name of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate (CID 161153544) is (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate.

What is the SMILES notation for (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate?

The canonical SMILES for (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate is CC(=O)c1nccnc1NC(=O)N1C[C@@H]2CN(c3ccccc3C(F)(F)F)C[C@@H]2C1.COC(=O)c1cc(C)nc(C(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.Cc1cc(C(=O)O)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.Cc1cc(C)nc(NC(=O)N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1.

What is the InChIKey of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate?

The InChIKey is UOZRHYIEBWSTFA-FFOWZQJTSA-N. The full InChI is InChI=1S/C21H21F3N4O3.C20H20F3N5O3.C20H20F3N5O2.C20H22F3N5O/c1-12-7-16(20(30)31-2)26-18(25-12)19(29)28-10-13-8-27(9-14(13)11-28)17-6-4-3-5-15(17)21(22,23)24;1-11-6-15(17(29)30)25-18(24-11)26-19(31)28-9-12-7-27(8-13(12)10-28)16-5-3-2-4-14(16)20(21,22)23;1-12(29)17-18(25-7-6-24-17)26-19(30)28-10-13-8-27(9-14(13)11-28)16-5-3-2-4-15(16)20(21,22)23;1-12-7-13(2)25-18(24-12)26-19(29)28-10-14-8-27(9-15(14)11-28)17-6-4-3-5-16(17)20(21,22)23/h3-7,13-14H,8-11H2,1-2H3;2-6,12-13H,7-10H2,1H3,(H,29,30)(H,24,25,26,31);2-7,13-14H,8-11H2,1H3,(H,25,26,30);3-7,14-15H,8-11H2,1-2H3,(H,24,25,26,29)/t13-,14+;12-,13+;13-,14+;14-,15+.

What are the key properties of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate?

(3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 1694.65 g/mol, XLogP of 12.91, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;(3aS,6aR)-N-(4,6-dimethylpyrimidin-2-yl)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2-[[(3aS,6aR)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]amino]-6-methylpyrimidine-4-carboxylic acid;methyl 2-[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 161153544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).