(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C27H32F4N4O — CID 131989024

IUPAC(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H32F4N4O/c1-16-8-20-19(4-5-24-21(20)12-32-33-24)26(35(16)15-27(2,3)31)25-22(29)9-18(10-23(25)30)36-7-6-34-13-17(11-28)14-34/h4-5,9-10,12,16-17,26H,6-8,11,13-15H2,1-3H3,(H,32,33)/t16-,26+/m1/s1
InChIKeyIWCNMGHVEYTYJN-DXPJPUQTSA-N
MW504.57 g/mol
LogP5.21
Rot. Bonds8

About (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 131989024) has the molecular formula C27H32F4N4O and a molecular weight of 504.57 g/mol. Its IUPAC name is (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID131989024
Molecular FormulaC27H32F4N4O
Molecular Weight504.57 g/mol
Exact Mass504.25
IUPAC Name(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESC[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIInChI=1S/C27H32F4N4O/c1-16-8-20-19(4-5-24-21(20)12-32-33-24)26(35(16)15-27(2,3)31)25-22(29)9-18(10-23(25)30)36-7-6-34-13-17(11-28)14-34/h4-5,9-10,12,16-17,26H,6-8,11,13-15H2,1-3H3,(H,32,33)/t16-,26+/m1/s1
InChIKeyIWCNMGHVEYTYJN-DXPJPUQTSA-N
XLogP5.21
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline with MolForge

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Related Compounds

US10131663, Example 6
CID 134453461
US10125135, Example 40
CID 132015671
US10125135, Example 5
CID 132015705
US10125135, Example 8
CID 132015730
US10125135, Example 9
CID 132015741
(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyridin-2-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinoline
CID 132015744
US10125135, Example 33
CID 132015747
US10125135, Example 13
CID 132015756
US10125135, Example 28
CID 132015764
(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 132015767
(6S,8R)-6-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 132015779
(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134453463

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 131989024) is (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F.
What is the InChIKey of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is IWCNMGHVEYTYJN-DXPJPUQTSA-N. The full InChI is InChI=1S/C27H32F4N4O/c1-16-8-20-19(4-5-24-21(20)12-32-33-24)26(35(16)15-27(2,3)31)25-22(29)9-18(10-23(25)30)36-7-6-34-13-17(11-28)14-34/h4-5,9-10,12,16-17,26H,6-8,11,13-15H2,1-3H3,(H,32,33)/t16-,26+/m1/s1.
What are the key properties of (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 504.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-(2-fluoro-2-methylpropyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 131989024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).