(3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate

C107H114F15N19O9 — CID 161166261

About (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate

(3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate (PubChem CID 161166261) has the molecular formula C107H114F15N19O9 and a molecular weight of 2095.18 g/mol. Its IUPAC name is (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate
• PubChem CID: 161166261
• Molecular Formula: C107H114F15N19O9
• Molecular Weight: 2095.18 g/mol
• Exact Mass: 2093.88
• IUPAC Name: (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate
• SMILES: C.CC(=O)c1cnncc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.CC(=O)c1nccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.COC(=O)c1cc(C)nc(C(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
• InChI: InChI=1S/C22H22F3N3O3.2C21H21F3N4O2.2C21H23F3N4O.CH4/c1-12-7-18(21(30)31-2)27-19(26-12)20(29)28-10-14-8-13(9-15(14)11-28)16-5-3-4-6-17(16)22(23,24)25;1-12(29)17-8-25-26-9-19(17)27-20(30)28-10-14-6-13(7-15(14)11-28)16-4-2-3-5-18(16)21(22,23)24;1-12(29)18-19(26-7-6-25-18)27-20(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24;2*1-12-7-13(2)26-19(25-12)27-20(29)28-10-15-8-14(9-16(15)11-28)17-5-3-4-6-18(17)21(22,23)24;/h3-7,13-15H,8-11H2,1-2H3;2-5,8-9,13-15H,6-7,10-11H2,1H3,(H,25,27,30);2-7,13-15H,8-11H2,1H3,(H,26,27,30);2*3-7,14-16H,8-11H2,1-2H3,(H,25,26,27,29);1H4/t3*13?,14-,15+;2*14?,15-,16+
• InChIKey: UQOQSTIWBNPIHX-YNSUCGFKSA-N
• XLogP: 22.74
• TPSA: 339.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.18
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate?

The IUPAC name of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate (CID 161166261) is (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate.

What is the SMILES notation for (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate?

The canonical SMILES for (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate is C.CC(=O)c1cnncc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.CC(=O)c1nccnc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.COC(=O)c1cc(C)nc(C(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.Cc1cc(C)nc(NC(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.

What is the InChIKey of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate?

The InChIKey is UQOQSTIWBNPIHX-YNSUCGFKSA-N. The full InChI is InChI=1S/C22H22F3N3O3.2C21H21F3N4O2.2C21H23F3N4O.CH4/c1-12-7-18(21(30)31-2)27-19(26-12)20(29)28-10-14-8-13(9-15(14)11-28)16-5-3-4-6-17(16)22(23,24)25;1-12(29)17-8-25-26-9-19(17)27-20(30)28-10-14-6-13(7-15(14)11-28)16-4-2-3-5-18(16)21(22,23)24;1-12(29)18-19(26-7-6-25-18)27-20(30)28-10-14-8-13(9-15(14)11-28)16-4-2-3-5-17(16)21(22,23)24;2*1-12-7-13(2)26-19(25-12)27-20(29)28-10-15-8-14(9-16(15)11-28)17-5-3-4-6-18(17)21(22,23)24;/h3-7,13-15H,8-11H2,1-2H3;2-5,8-9,13-15H,6-7,10-11H2,1H3,(H,25,27,30);2-7,13-15H,8-11H2,1H3,(H,26,27,30);2*3-7,14-16H,8-11H2,1-2H3,(H,25,26,27,29);1H4/t3*13?,14-,15+;2*14?,15-,16+;.

What are the key properties of (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate?

(3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate has a molecular weight of 2095.18 g/mol, XLogP of 22.74, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-N-(3-acetylpyrazin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;(3aR,6aS)-N-(5-acetylpyridazin-4-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide;bis((3aR,6aS)-N-(4,6-dimethylpyrimidin-2-yl)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-6-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 161166261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).