6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride

C20H22Cl2F4N4O3 — CID 153408764

About 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride

6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride (PubChem CID 153408764) has the molecular formula C20H22Cl2F4N4O3 and a molecular weight of 513.32 g/mol. Its IUPAC name is 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride
• PubChem CID: 153408764
• Molecular Formula: C20H22Cl2F4N4O3
• Molecular Weight: 513.32 g/mol
• Exact Mass: 512.10
• IUPAC Name: 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride
• SMILES: Cc1nn(CCN2CCOCC2)c2[nH]c(-c3cccc(C(F)(F)F)c3F)c(O)c(=O)c12.Cl.Cl
• InChI: InChI=1S/C20H20F4N4O3.2ClH/c1-11-14-17(29)18(30)16(12-3-2-4-13(15(12)21)20(22,23)24)25-19(14)28(26-11)6-5-27-7-9-31-10-8-27;;/h2-4,30H,5-10H2,1H3,(H,25,29);2*1H
• InChIKey: YWZPUUNPEVKMPK-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.32
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride?

The IUPAC name of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride (CID 153408764) is 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride.

What is the SMILES notation for 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride?

The canonical SMILES for 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride is Cc1nn(CCN2CCOCC2)c2[nH]c(-c3cccc(C(F)(F)F)c3F)c(O)c(=O)c12.Cl.Cl.

What is the InChIKey of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride?

The InChIKey is YWZPUUNPEVKMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3.2ClH/c1-11-14-17(29)18(30)16(12-3-2-4-13(15(12)21)20(22,23)24)25-19(14)28(26-11)6-5-27-7-9-31-10-8-27;;/h2-4,30H,5-10H2,1H3,(H,25,29);2*1H.

What are the key properties of 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride?

6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride has a molecular weight of 513.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methyl-1-(2-morpholin-4-ylethyl)-7H-pyrazolo[5,4-b]pyridin-4-one;dihydrochloride is sourced from PubChem (CID 153408764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).