N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine

C28H26FN5 — CID 16733962

IUPACN-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine
SMILESFc1ccc(-n2nc(CNC3CCNCC3)c3cc(-c4ccccc4)c4cnccc4c32)cc1
InChIInChI=1S/C28H26FN5/c29-20-6-8-22(9-7-20)34-28-23-12-15-31-17-26(23)24(19-4-2-1-3-5-19)16-25(28)27(33-34)18-32-21-10-13-30-14-11-21/h1-9,12,15-17,21,30,32H,10-11,13-14,18H2
InChIKeyBUUVPPGEPGLZDB-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.22
Rot. Bonds5

About N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine

N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine (PubChem CID 16733962) has the molecular formula C28H26FN5 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine
PubChem CID16733962
Molecular FormulaC28H26FN5
Molecular Weight451.55 g/mol
Exact Mass451.22
IUPAC NameN-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine
SMILESFc1ccc(-n2nc(CNC3CCNCC3)c3cc(-c4ccccc4)c4cnccc4c32)cc1
InChIInChI=1S/C28H26FN5/c29-20-6-8-22(9-7-20)34-28-23-12-15-31-17-26(23)24(19-4-2-1-3-5-19)16-25(28)27(33-34)18-32-21-10-13-30-14-11-21/h1-9,12,15-17,21,30,32H,10-11,13-14,18H2
InChIKeyBUUVPPGEPGLZDB-UHFFFAOYSA-N
XLogP5.22
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine?
The IUPAC name of N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine (CID 16733962) is N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine is Fc1ccc(-n2nc(CNC3CCNCC3)c3cc(-c4ccccc4)c4cnccc4c32)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine?
The InChIKey is BUUVPPGEPGLZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5/c29-20-6-8-22(9-7-20)34-28-23-12-15-31-17-26(23)24(19-4-2-1-3-5-19)16-25(28)27(33-34)18-32-21-10-13-30-14-11-21/h1-9,12,15-17,21,30,32H,10-11,13-14,18H2.
What are the key properties of N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine?
N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine has a molecular weight of 451.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 16733962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).