[(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone

C89H89F5N20O4 — CID 158498786

About [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-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-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (PubChem CID 158498786) has the molecular formula C89H89F5N20O4 and a molecular weight of 1597.82 g/mol. Its IUPAC name is [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

Molecular Properties

• Compound Name: [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
• PubChem CID: 158498786
• Molecular Formula: C89H89F5N20O4
• Molecular Weight: 1597.82 g/mol
• Exact Mass: 1596.73
• IUPAC Name: [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
• SMILES: CC(C)c1ccccc1C1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2C1.CCc1ccccc1C1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2C1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3ccccc3-c3ccccc3)C[C@H]2C1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3ccccc3C(F)(F)C(F)(F)F)C[C@H]2C1
• InChI: InChI=1S/C25H23N5O.C22H25N5O.C21H18F5N5O.C21H23N5O/c31-24(23-27-25-26-11-6-12-30(25)28-23)29-15-19-13-18(14-20(19)16-29)22-10-5-4-9-21(22)17-7-2-1-3-8-17;1-14(2)18-6-3-4-7-19(18)15-10-16-12-26(13-17(16)11-15)21(28)20-24-22-23-8-5-9-27(22)25-20;22-20(23,21(24,25)26)16-5-2-1-4-15(16)12-8-13-10-30(11-14(13)9-12)18(32)17-28-19-27-6-3-7-31(19)29-17;1-2-14-6-3-4-7-18(14)15-10-16-12-25(13-17(16)11-15)20(27)19-23-21-22-8-5-9-26(21)24-19/h1-12,18-20H,13-16H2;3-9,14-17H,10-13H2,1-2H3;1-7,12-14H,8-11H2;3-9,15-17H,2,10-13H2,1H3/t18?,19-,20+;15?,16-,17+;12?,13-,14+;15?,16-,17+
• InChIKey: HJPYHESKKYQBRY-WLNDUXINSA-N
• XLogP: 14.57
• TPSA: 253.56 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.82
LogP ≤ 5	14.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?

The IUPAC name of [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone (CID 158498786) is [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone.

What is the SMILES notation for [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?

The canonical SMILES for [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is CC(C)c1ccccc1C1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2C1.CCc1ccccc1C1C[C@@H]2CN(C(=O)c3nc4ncccn4n3)C[C@@H]2C1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3ccccc3-c3ccccc3)C[C@H]2C1.O=C(c1nc2ncccn2n1)N1C[C@H]2CC(c3ccccc3C(F)(F)C(F)(F)F)C[C@H]2C1.

What is the InChIKey of [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone?

The InChIKey is HJPYHESKKYQBRY-WLNDUXINSA-N. The full InChI is InChI=1S/C25H23N5O.C22H25N5O.C21H18F5N5O.C21H23N5O/c31-24(23-27-25-26-11-6-12-30(25)28-23)29-15-19-13-18(14-20(19)16-29)22-10-5-4-9-21(22)17-7-2-1-3-8-17;1-14(2)18-6-3-4-7-19(18)15-10-16-12-26(13-17(16)11-15)21(28)20-24-22-23-8-5-9-27(22)25-20;22-20(23,21(24,25)26)16-5-2-1-4-15(16)12-8-13-10-30(11-14(13)9-12)18(32)17-28-19-27-6-3-7-31(19)29-17;1-2-14-6-3-4-7-18(14)15-10-16-12-25(13-17(16)11-15)20(27)19-23-21-22-8-5-9-26(21)24-19/h1-12,18-20H,13-16H2;3-9,14-17H,10-13H2,1-2H3;1-7,12-14H,8-11H2;3-9,15-17H,2,10-13H2,1H3/t18?,19-,20+;15?,16-,17+;12?,13-,14+;15?,16-,17+.

What are the key properties of [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-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-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone has a molecular weight of 1597.82 g/mol, XLogP of 14.57, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aR)-5-(2-ethylphenyl)-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-(1,1,2,2,2-pentafluoroethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-phenylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone;[(3aR,6aS)-5-(2-propan-2-ylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone is sourced from PubChem (CID 158498786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).