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

IUPAC1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(C4CCC4)c23)C1
InChIInChI=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
InChIKeyGWNDUYKNQOVHJY-UHFFFAOYSA-N
MW460.43 g/mol
LogP5.00
Rot. Bonds5

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 Name1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID174081065
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(C4CCC4)c23)C1
InChIInChI=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
InChIKeyGWNDUYKNQOVHJY-UHFFFAOYSA-N
XLogP5.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).