[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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
C65H60F9N11O3 — CID 159040898
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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
SMILESCn1nc(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
InChIInChI=1S/C22H21F3N4O.C22H20F3N3O.C21H19F3N4O/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/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/t3*13?,14-,15+
InChIKeyJWASOTCCVXTFOM-OSUFOKLZSA-N
MW1214.25 g/mol
LogP13.11
Rot. Bonds6
About [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 159040898) has the molecular formula C65H60F9N11O3 and a molecular weight of 1214.25 g/mol. Its IUPAC name is [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 | 159040898 |
| Molecular Formula | C65H60F9N11O3 |
| Molecular Weight | 1214.25 g/mol |
| Exact Mass | 1213.47 |
| IUPAC Name | [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 | 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/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/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/t3*13?,14-,15+ |
| InChIKey | JWASOTCCVXTFOM-OSUFOKLZSA-N |
| XLogP | 13.11 |
| TPSA | 150.51 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1214.25 |
| LogP ≤ 5 | 13.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 159040898) is [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 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-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 JWASOTCCVXTFOM-OSUFOKLZSA-N. The full InChI is InChI=1S/C22H21F3N4O.C22H20F3N3O.C21H19F3N4O/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/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/t3*13?,14-,15+.
What are the key properties of [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 1214.25 g/mol, XLogP of 13.11, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-imidazo[1,2-a]pyrimidin-3-ylmethanone;[(3aR,6aS)-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 159040898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159040898 — identifiers, structure, computed properties (public domain)
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