3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine

C25H24F3N5O — CID 162691629

IUPAC3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5O/c1-32-9-11-33(12-10-32)18-5-3-16(4-6-18)17-13-21-23(30-31-24(21)29-15-17)20-8-7-19(34-2)14-22(20)25(26,27)28/h3-8,13-15H,9-12H2,1-2H3,(H,29,30,31)
InChIKeyMRIXYZWZWLSGOC-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.07
Rot. Bonds4

About 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine

3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 162691629) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID162691629
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(C(F)(F)F)c1
InChIInChI=1S/C25H24F3N5O/c1-32-9-11-33(12-10-32)18-5-3-16(4-6-18)17-13-21-23(30-31-24(21)29-15-17)20-8-7-19(34-2)14-22(20)25(26,27)28/h3-8,13-15H,9-12H2,1-2H3,(H,29,30,31)
InChIKeyMRIXYZWZWLSGOC-UHFFFAOYSA-N
XLogP5.07
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine (CID 162691629) is 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is COc1ccc(-c2[nH]nc3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is MRIXYZWZWLSGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-32-9-11-33(12-10-32)18-5-3-16(4-6-18)17-13-21-23(30-31-24(21)29-15-17)20-8-7-19(34-2)14-22(20)25(26,27)28/h3-8,13-15H,9-12H2,1-2H3,(H,29,30,31).
What are the key properties of 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine?
3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 467.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-2-(trifluoromethyl)phenyl]-5-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 162691629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).