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

C25H26BrF4N3O — CID 162383678

IUPAC(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESC[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2c(F)cc(Br)cc2F)N1CC(C)(F)F
InChIInChI=1S/C25H26BrF4N3O/c1-14-9-17-16(6-7-21-18(17)12-31-33(21)22-5-3-4-8-34-22)24(32(14)13-25(2,29)30)23-19(27)10-15(26)11-20(23)28/h6-7,10-12,14,22,24H,3-5,8-9,13H2,1-2H3/t14-,22?,24+/m1/s1
InChIKeyXQTUZFINRUWLKT-WZPVJNKFSA-N
MW540.40 g/mol
LogP6.77
Rot. Bonds4

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

(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (PubChem CID 162383678) has the molecular formula C25H26BrF4N3O and a molecular weight of 540.40 g/mol. Its IUPAC name is (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
PubChem CID162383678
Molecular FormulaC25H26BrF4N3O
Molecular Weight540.40 g/mol
Exact Mass539.12
IUPAC Name(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline
SMILESC[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2c(F)cc(Br)cc2F)N1CC(C)(F)F
InChIInChI=1S/C25H26BrF4N3O/c1-14-9-17-16(6-7-21-18(17)12-31-33(21)22-5-3-4-8-34-22)24(32(14)13-25(2,29)30)23-19(27)10-15(26)11-20(23)28/h6-7,10-12,14,22,24H,3-5,8-9,13H2,1-2H3/t14-,22?,24+/m1/s1
InChIKeyXQTUZFINRUWLKT-WZPVJNKFSA-N
XLogP6.77
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.40
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The IUPAC name of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline (CID 162383678) is (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is C[C@@H]1Cc2c(ccc3c2cnn3C2CCCCO2)[C@@H](c2c(F)cc(Br)cc2F)N1CC(C)(F)F.
What is the InChIKey of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
The InChIKey is XQTUZFINRUWLKT-WZPVJNKFSA-N. The full InChI is InChI=1S/C25H26BrF4N3O/c1-14-9-17-16(6-7-21-18(17)12-31-33(21)22-5-3-4-8-34-22)24(32(14)13-25(2,29)30)23-19(27)10-15(26)11-20(23)28/h6-7,10-12,14,22,24H,3-5,8-9,13H2,1-2H3/t14-,22?,24+/m1/s1.
What are the key properties of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline?
(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline has a molecular weight of 540.40 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 162383678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).