tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate

C32H33FN6O2 — CID 69256059

About tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 69256059) has the molecular formula C32H33FN6O2 and a molecular weight of 552.65 g/mol. Its IUPAC name is tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 69256059
• Molecular Formula: C32H33FN6O2
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.26
• IUPAC Name: tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CNc2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)CC1
• InChI: InChI=1S/C32H33FN6O2/c1-32(2,3)41-31(40)38-15-11-21(12-16-38)18-36-30-27-17-26(22-5-4-13-34-19-22)28-20-35-14-10-25(28)29(27)39(37-30)24-8-6-23(33)7-9-24/h4-10,13-14,17,19-21H,11-12,15-16,18H2,1-3H3,(H,36,37)
• InChIKey: SKSSTOVIHUWVTA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate (CID 69256059) is tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nn(-c3ccc(F)cc3)c3c2cc(-c2cccnc2)c2cnccc23)CC1.

What is the InChIKey of tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is SKSSTOVIHUWVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2/c1-32(2,3)41-31(40)38-15-11-21(12-16-38)18-36-30-27-17-26(22-5-4-13-34-19-22)28-20-35-14-10-25(28)29(27)39(37-30)24-8-6-23(33)7-9-24/h4-10,13-14,17,19-21H,11-12,15-16,18H2,1-3H3,(H,36,37).

What are the key properties of tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinolin-3-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 69256059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).