[(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

C51H43ClF8N8O4 — CID 164993077

About [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate

[(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (PubChem CID 164993077) has the molecular formula C51H43ClF8N8O4 and a molecular weight of 1019.39 g/mol. Its IUPAC name is [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.

Molecular Properties

• Compound Name: [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
• PubChem CID: 164993077
• Molecular Formula: C51H43ClF8N8O4
• Molecular Weight: 1019.39 g/mol
• Exact Mass: 1018.30
• IUPAC Name: [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.O=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Cl)C2
• InChI: InChI=1S/C28H26F4N4O3.C23H17ClF4N4O/c1-26(2,3)39-25(38)35-11-9-18-13-23-17(15-34-36(23)21-6-4-20(29)5-7-21)14-27(18,16-35)24(37)22-12-19(8-10-33-22)28(30,31)32;24-31-8-6-15-10-20-14(12-30-32(20)18-3-1-17(25)2-4-18)11-22(15,13-31)21(33)19-9-16(5-7-29-19)23(26,27)28/h4-8,10,12-13,15H,9,11,14,16H2,1-3H3;1-5,7,9-10,12H,6,8,11,13H2/t27-;22-/m00/s1
• InChIKey: HDKOCTNRMFUAIM-JHYWVVTISA-N
• XLogP: 10.97
• TPSA: 128.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.39
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

The IUPAC name of [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate (CID 164993077) is [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate.

What is the SMILES notation for [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

The canonical SMILES for [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is CC(C)(C)OC(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.O=C(c1cc(C(F)(F)F)ccn1)[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Cl)C2.

What is the InChIKey of [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

The InChIKey is HDKOCTNRMFUAIM-JHYWVVTISA-N. The full InChI is InChI=1S/C28H26F4N4O3.C23H17ClF4N4O/c1-26(2,3)39-25(38)35-11-9-18-13-23-17(15-34-36(23)21-6-4-20(29)5-7-21)14-27(18,16-35)24(37)22-12-19(8-10-33-22)28(30,31)32;24-31-8-6-15-10-20-14(12-30-32(20)18-3-1-17(25)2-4-18)11-22(15,13-31)21(33)19-9-16(5-7-29-19)23(26,27)28/h4-8,10,12-13,15H,9,11,14,16H2,1-3H3;1-5,7,9-10,12H,6,8,11,13H2/t27-;22-/m00/s1.

What are the key properties of [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate?

[(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate has a molecular weight of 1019.39 g/mol, XLogP of 10.97, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-6-chloro-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;tert-butyl (4aR)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline-6-carboxylate is sourced from PubChem (CID 164993077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).