methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

C24H20F4N6O3 — CID 178139753

IUPACmethyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1cnn(C(F)F)c1)N1CCc2c(-c3nc4cnn(C)c4cc3F)ccc(F)c2C1=O
InChIInChI=1S/C24H20F4N6O3/c1-32-18-8-16(26)21(31-17(18)10-29-32)14-3-4-15(25)20-13(14)5-6-33(22(20)35)19(23(36)37-2)7-12-9-30-34(11-12)24(27)28/h3-4,8-11,19,24H,5-7H2,1-2H3/t19-/m1/s1
InChIKeyXQJIBMISOWCUAS-LJQANCHMSA-N
MW516.46 g/mol
LogP3.29
Rot. Bonds6

About methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (PubChem CID 178139753) has the molecular formula C24H20F4N6O3 and a molecular weight of 516.46 g/mol. Its IUPAC name is methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
PubChem CID178139753
Molecular FormulaC24H20F4N6O3
Molecular Weight516.46 g/mol
Exact Mass516.15
IUPAC Namemethyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCOC(=O)[C@@H](Cc1cnn(C(F)F)c1)N1CCc2c(-c3nc4cnn(C)c4cc3F)ccc(F)c2C1=O
InChIInChI=1S/C24H20F4N6O3/c1-32-18-8-16(26)21(31-17(18)10-29-32)14-3-4-15(25)20-13(14)5-6-33(22(20)35)19(23(36)37-2)7-12-9-30-34(11-12)24(27)28/h3-4,8-11,19,24H,5-7H2,1-2H3/t19-/m1/s1
InChIKeyXQJIBMISOWCUAS-LJQANCHMSA-N
XLogP3.29
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The IUPAC name of methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (CID 178139753) is methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The canonical SMILES for methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is COC(=O)[C@@H](Cc1cnn(C(F)F)c1)N1CCc2c(-c3nc4cnn(C)c4cc3F)ccc(F)c2C1=O.
What is the InChIKey of methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The InChIKey is XQJIBMISOWCUAS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H20F4N6O3/c1-32-18-8-16(26)21(31-17(18)10-29-32)14-3-4-15(25)20-13(14)5-6-33(22(20)35)19(23(36)37-2)7-12-9-30-34(11-12)24(27)28/h3-4,8-11,19,24H,5-7H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate has a molecular weight of 516.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[1-(difluoromethyl)pyrazol-4-yl]-2-[8-fluoro-5-(6-fluoro-1-methylpyrazolo[4,3-b]pyridin-5-yl)-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is sourced from PubChem (CID 178139753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).