[(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C85H81F9N16O4 — CID 160698046

About [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 160698046) has the molecular formula C85H81F9N16O4 and a molecular weight of 1561.67 g/mol. Its IUPAC name is [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
• PubChem CID: 160698046
• Molecular Formula: C85H81F9N16O4
• Molecular Weight: 1561.67 g/mol
• Exact Mass: 1560.65
• IUPAC Name: [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
• SMILES: Cc1ccccc1C1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2C1.Cn1nc(C(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c2cccnc21.O=C(c1c[nH]c2ncccc12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cnc2ncccn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
• InChI: InChI=1S/C22H21F3N4O.C22H20F3N3O.C21H19F3N4O.C20H21N5O/c1-28-20-17(6-4-8-26-20)19(27-28)21(30)29-11-14-9-13(10-15(14)12-29)16-5-2-3-7-18(16)22(23,24)25;23-22(24,25)19-6-2-1-4-16(19)13-8-14-11-28(12-15(14)9-13)21(29)18-10-27-20-17(18)5-3-7-26-20;22-21(23,24)17-5-2-1-4-16(17)13-8-14-11-27(12-15(14)9-13)19(29)18-10-26-20-25-6-3-7-28(18)20;1-13-5-2-3-6-17(13)14-9-15-11-24(12-16(15)10-14)19(26)18-22-20-21-7-4-8-25(20)23-18/h2-8,13-15H,9-12H2,1H3;1-7,10,13-15H,8-9,11-12H2,(H,26,27);1-7,10,13-15H,8-9,11-12H2;2-8,14-16H,9-12H2,1H3/t3*13?,14-,15+;14?,15-,16+
• InChIKey: RQGCOHORRUSQPD-XYSLNFHBSA-N
• XLogP: 15.81
• TPSA: 213.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.67
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The IUPAC name of [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 160698046) is [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

What is the SMILES notation for [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The canonical SMILES for [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Cc1ccccc1C1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2C1.Cn1nc(C(=O)N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)c2cccnc21.O=C(c1c[nH]c2ncccc12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C(c1cnc2ncccn12)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.

What is the InChIKey of [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The InChIKey is RQGCOHORRUSQPD-XYSLNFHBSA-N. The full InChI is InChI=1S/C22H21F3N4O.C22H20F3N3O.C21H19F3N4O.C20H21N5O/c1-28-20-17(6-4-8-26-20)19(27-28)21(30)29-11-14-9-13(10-15(14)12-29)16-5-2-3-7-18(16)22(23,24)25;23-22(24,25)19-6-2-1-4-16(19)13-8-14-11-28(12-15(14)9-13)21(29)18-10-27-20-17(18)5-3-7-26-20;22-21(23,24)17-5-2-1-4-16(17)13-8-14-11-27(12-15(14)9-13)19(29)18-10-26-20-25-6-3-7-28(18)20;1-13-5-2-3-6-17(13)14-9-15-11-24(12-16(15)10-14)19(26)18-22-20-21-7-4-8-25(20)23-18/h2-8,13-15H,9-12H2,1H3;1-7,10,13-15H,8-9,11-12H2,(H,26,27);1-7,10,13-15H,8-9,11-12H2;2-8,14-16H,9-12H2,1H3/t3*13?,14-,15+;14?,15-,16+.

What are the key properties of [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

[(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 1561.67 g/mol, XLogP of 15.81, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6aS)-5-(2-methylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylpyrazolo[5,4-b]pyridin-3-yl)methanone;[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 160698046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).