6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane

C22H25BrF3N3 — CID 145386607

IUPAC6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane
SMILESCC.CC(C)(F)CN1CCc2c(ccc3[nH]ncc23)C1c1c(F)cc(Br)cc1F
InChIInChI=1S/C20H19BrF3N3.C2H6/c1-20(2,24)10-27-6-5-12-13(3-4-17-14(12)9-25-26-17)19(27)18-15(22)7-11(21)8-16(18)23;1-2/h3-4,7-9,19H,5-6,10H2,1-2H3,(H,25,26);1-2H3
InChIKeyYQVYNXDGIPOZOF-UHFFFAOYSA-N
MW468.36 g/mol
LogP6.33
Rot. Bonds3

About 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane

6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane (PubChem CID 145386607) has the molecular formula C22H25BrF3N3 and a molecular weight of 468.36 g/mol. Its IUPAC name is 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane.

Molecular Properties

Compound Name6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane
PubChem CID145386607
Molecular FormulaC22H25BrF3N3
Molecular Weight468.36 g/mol
Exact Mass467.12
IUPAC Name6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane
SMILESCC.CC(C)(F)CN1CCc2c(ccc3[nH]ncc23)C1c1c(F)cc(Br)cc1F
InChIInChI=1S/C20H19BrF3N3.C2H6/c1-20(2,24)10-27-6-5-12-13(3-4-17-14(12)9-25-26-17)19(27)18-15(22)7-11(21)8-16(18)23;1-2/h3-4,7-9,19H,5-6,10H2,1-2H3,(H,25,26);1-2H3
InChIKeyYQVYNXDGIPOZOF-UHFFFAOYSA-N
XLogP6.33
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134477448
(6S,8R)-6-(4-bromo-2-methoxyphenyl)-7-(2-fluoro-2-methylbutyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 163736386
(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 175054290
N-[1-(3-fluoropropyl)azetidin-3-yl]-5-[(6S)-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]pyrazin-2-amine
CID 146518517
(8R)-7-(2-fluoro-2-methylpropyl)-6-(2-methoxy-4-propan-2-ylphenyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 167478847
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-iodopropyl)azetidin-3-amine
CID 134477456
N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)-3-methylazetidin-3-amine
CID 162383696
7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134478286
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 166473229
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline
CID 175823440
3-chloro-4-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzaldehyde
CID 135234634
(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

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane?
The IUPAC name of 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane (CID 145386607) is 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane.
What is the SMILES notation for 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane?
The canonical SMILES for 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane is CC.CC(C)(F)CN1CCc2c(ccc3[nH]ncc23)C1c1c(F)cc(Br)cc1F.
What is the InChIKey of 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane?
The InChIKey is YQVYNXDGIPOZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N3.C2H6/c1-20(2,24)10-27-6-5-12-13(3-4-17-14(12)9-25-26-17)19(27)18-15(22)7-11(21)8-16(18)23;1-2/h3-4,7-9,19H,5-6,10H2,1-2H3,(H,25,26);1-2H3.
What are the key properties of 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane?
6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane has a molecular weight of 468.36 g/mol, XLogP of 6.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2,6-difluorophenyl)-7-(2-fluoro-2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline;ethane is sourced from PubChem (CID 145386607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).