1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

C23H20F4N4O2 — CID 174081065

About 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one

1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 174081065) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 174081065
• Molecular Formula: C23H20F4N4O2
• Molecular Weight: 460.43 g/mol
• Exact Mass: 460.15
• IUPAC Name: 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(C4CCC4)c23)C1
• InChI: InChI=1S/C23H20F4N4O2/c1-13(24)22(32)30-11-15(12-30)20-19-18(14-3-2-4-14)9-10-28-21(19)31(29-20)16-5-7-17(8-6-16)33-23(25,26)27/h5-10,14-15H,1-4,11-12H2
• InChIKey: GWNDUYKNQOVHJY-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.43
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one (CID 174081065) is 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(C4CCC4)c23)C1.

What is the InChIKey of 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is GWNDUYKNQOVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-13(24)22(32)30-11-15(12-30)20-19-18(14-3-2-4-14)9-10-28-21(19)31(29-20)16-5-7-17(8-6-16)33-23(25,26)27/h5-10,14-15H,1-4,11-12H2.

What are the key properties of 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one?

1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 460.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 174081065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).