(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

C46H48Br2F6N8O2 — CID 160814391

About (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline

(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 160814391) has the molecular formula C46H48Br2F6N8O2 and a molecular weight of 1018.74 g/mol. Its IUPAC name is (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

• Compound Name: (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
• PubChem CID: 160814391
• Molecular Formula: C46H48Br2F6N8O2
• Molecular Weight: 1018.74 g/mol
• Exact Mass: 1016.22
• IUPAC Name: (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
• SMILES: C[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F.C[C@@H]1Cc2c(ccc3nn(C4CCCCO4)cc23)[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F
• InChI: InChI=1S/2C23H24BrF3N4O/c1-14-10-17-16(6-8-19-18(17)12-31(29-19)21-4-2-3-9-32-21)22(30(14)13-23(25,26)27)20-7-5-15(24)11-28-20;1-14-10-17-16(6-8-20-18(17)12-29-31(20)21-4-2-3-9-32-21)22(30(14)13-23(25,26)27)19-7-5-15(24)11-28-19/h2*5-8,11-12,14,21-22H,2-4,9-10,13H2,1H3/t2*14-,21?,22+/m11/s1
• InChIKey: SESFXUDYOUJPDC-CCHCUUBTSA-N
• XLogP: 11.58
• TPSA: 86.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.74
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The IUPAC name of (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 160814391) is (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

What is the SMILES notation for (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The canonical SMILES for (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is C[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F.C[C@@H]1Cc2c(ccc3nn(C4CCCCO4)cc23)[C@@H](c2ccc(Br)cn2)N1CC(F)(F)F.

What is the InChIKey of (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

The InChIKey is SESFXUDYOUJPDC-CCHCUUBTSA-N. The full InChI is InChI=1S/2C23H24BrF3N4O/c1-14-10-17-16(6-8-19-18(17)12-31(29-19)21-4-2-3-9-32-21)22(30(14)13-23(25,26)27)20-7-5-15(24)11-28-20;1-14-10-17-16(6-8-20-18(17)12-29-31(20)21-4-2-3-9-32-21)22(30(14)13-23(25,26)27)19-7-5-15(24)11-28-19/h2*5-8,11-12,14,21-22H,2-4,9-10,13H2,1H3/t2*14-,21?,22+/m11/s1.

What are the key properties of (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?

(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 1018.74 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-2-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinoline;(6S,8R)-6-(5-bromo-2-pyridinyl)-8-methyl-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 160814391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).