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

C21H19F3N4O3 — CID 168824851

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

1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 168824851) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
• PubChem CID: 168824851
• Molecular Formula: C21H19F3N4O3
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.14
• IUPAC Name: 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(CO)c23)C1
• InChI: InChI=1S/C21H19F3N4O3/c1-12(2)20(30)27-9-14(10-27)18-17-13(11-29)7-8-25-19(17)28(26-18)15-3-5-16(6-4-15)31-21(22,23)24/h3-8,14,29H,1,9-11H2,2H3
• InChIKey: AFQBLPKBLGYINI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.40
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one (CID 168824851) is 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one.

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

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

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

The InChIKey is AFQBLPKBLGYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-12(2)20(30)27-9-14(10-27)18-17-13(11-29)7-8-25-19(17)28(26-18)15-3-5-16(6-4-15)31-21(22,23)24/h3-8,14,29H,1,9-11H2,2H3.

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

1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 432.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 168824851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).