[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride

C73H89Cl2F9N12O8 — CID 157093584

About [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride

[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride (PubChem CID 157093584) has the molecular formula C73H89Cl2F9N12O8 and a molecular weight of 1504.48 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]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride.

Molecular Properties

• Compound Name: [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride
• PubChem CID: 157093584
• Molecular Formula: C73H89Cl2F9N12O8
• Molecular Weight: 1504.48 g/mol
• Exact Mass: 1502.62
• IUPAC Name: [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCc2c(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n[nH]c2C1.CC(C)(C)OC(=O)N1CCc2cn[nH]c2C1.Cl.Cl.FC(F)(F)c1ccccc1C1C[C@H]2CNC[C@H]2C1.O=C(c1n[nH]c2c1CCNC2)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C=O
• InChI: InChI=1S/C26H31F3N4O3.C21H23F3N4O.C14H16F3N.C11H17N3O2.CO2.2ClH/c1-25(2,3)36-24(35)32-9-8-19-21(14-32)30-31-22(19)23(34)33-12-16-10-15(11-17(16)13-33)18-6-4-5-7-20(18)26(27,28)29;22-21(23,24)17-4-2-1-3-15(17)12-7-13-10-28(11-14(13)8-12)20(29)19-16-5-6-25-9-18(16)26-27-19;15-14(16,17)13-4-2-1-3-12(13)9-5-10-7-18-8-11(10)6-9;1-11(2,3)16-10(15)14-5-4-8-6-12-13-9(8)7-14;2-1-3;;/h4-7,15-17H,8-14H2,1-3H3,(H,30,31);1-4,12-14,25H,5-11H2,(H,26,27);1-4,9-11,18H,5-8H2;6H,4-5,7H2,1-3H3,(H,12,13);;2*1H/t15?,16-,17+;12?,13-,14+;9?,10-,11+
• InChIKey: HVSLKMDVXRAOPP-HMQHUHBGSA-N
• XLogP: 13.71
• TPSA: 243.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1504.48
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride?

The IUPAC name of [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride (CID 157093584) is [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride.

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]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride?

The canonical SMILES for [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride is CC(C)(C)OC(=O)N1CCc2c(C(=O)N3C[C@H]4CC(c5ccccc5C(F)(F)F)C[C@H]4C3)n[nH]c2C1.CC(C)(C)OC(=O)N1CCc2cn[nH]c2C1.Cl.Cl.FC(F)(F)c1ccccc1C1C[C@H]2CNC[C@H]2C1.O=C(c1n[nH]c2c1CCNC2)N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.O=C=O.

What is the InChIKey of [(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride?

The InChIKey is HVSLKMDVXRAOPP-HMQHUHBGSA-N. The full InChI is InChI=1S/C26H31F3N4O3.C21H23F3N4O.C14H16F3N.C11H17N3O2.CO2.2ClH/c1-25(2,3)36-24(35)32-9-8-19-21(14-32)30-31-22(19)23(34)33-12-16-10-15(11-17(16)13-33)18-6-4-5-7-20(18)26(27,28)29;22-21(23,24)17-4-2-1-3-15(17)12-7-13-10-28(11-14(13)8-12)20(29)19-16-5-6-25-9-18(16)26-27-19;15-14(16,17)13-4-2-1-3-12(13)9-5-10-7-18-8-11(10)6-9;1-11(2,3)16-10(15)14-5-4-8-6-12-13-9(8)7-14;2-1-3;;/h4-7,15-17H,8-14H2,1-3H3,(H,30,31);1-4,12-14,25H,5-11H2,(H,26,27);1-4,9-11,18H,5-8H2;6H,4-5,7H2,1-3H3,(H,12,13);;2*1H/t15?,16-,17+;12?,13-,14+;9?,10-,11+;;;;.

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]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride?

[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride has a molecular weight of 1504.48 g/mol, XLogP of 13.71, 5 rotatable bonds, 5 hydrogen bond donors, and 13 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]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone;(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;tert-butyl 3-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate;carbon dioxide;dihydrochloride is sourced from PubChem (CID 157093584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).