1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one

C27H31F3N4O4 — CID 145409100

IUPAC1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one
SMILESCCC(=O)C(F)(F)F.COc1cc2cccc(-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)c2cn1
InChIInChI=1S/C23H26N4O3.C4H5F3O/c1-15(28)26-9-6-21-20(14-26)23(25-27(21)17-7-10-30-11-8-17)18-5-3-4-16-12-22(29-2)24-13-19(16)18;1-2-3(8)4(5,6)7/h3-5,12-13,17H,6-11,14H2,1-2H3;2H2,1H3
InChIKeyABKFJILAPDMVIW-UHFFFAOYSA-N
MW532.56 g/mol
LogP4.89
Rot. Bonds4

About 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one

1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one (PubChem CID 145409100) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one
PubChem CID145409100
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Name1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one
SMILESCCC(=O)C(F)(F)F.COc1cc2cccc(-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)c2cn1
InChIInChI=1S/C23H26N4O3.C4H5F3O/c1-15(28)26-9-6-21-20(14-26)23(25-27(21)17-7-10-30-11-8-17)18-5-3-4-16-12-22(29-2)24-13-19(16)18;1-2-3(8)4(5,6)7/h3-5,12-13,17H,6-11,14H2,1-2H3;2H2,1H3
InChIKeyABKFJILAPDMVIW-UHFFFAOYSA-N
XLogP4.89
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one?
The IUPAC name of 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one (CID 145409100) is 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one.
What is the SMILES notation for 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one?
The canonical SMILES for 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one is CCC(=O)C(F)(F)F.COc1cc2cccc(-c3nn(C4CCOCC4)c4c3CN(C(C)=O)CC4)c2cn1.
What is the InChIKey of 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one?
The InChIKey is ABKFJILAPDMVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3.C4H5F3O/c1-15(28)26-9-6-21-20(14-26)23(25-27(21)17-7-10-30-11-8-17)18-5-3-4-16-12-22(29-2)24-13-19(16)18;1-2-3(8)4(5,6)7/h3-5,12-13,17H,6-11,14H2,1-2H3;2H2,1H3.
What are the key properties of 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one?
1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one has a molecular weight of 532.56 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyisoquinolin-8-yl)-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 145409100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).