2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one

C22H20F4N6O2 — CID 172675533

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

2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 172675533) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 172675533
• Molecular Formula: C22H20F4N6O2
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(C4CNNC4)c23)C1
• InChI: InChI=1S/C22H20F4N6O2/c1-12(23)21(33)31-10-14(11-31)19-18-17(13-8-28-29-9-13)6-7-27-20(18)32(30-19)15-2-4-16(5-3-15)34-22(24,25)26/h2-7,13-14,28-29H,1,8-11H2
• InChIKey: ICGHPLNIPMJILP-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one (CID 172675533) is 2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(C4CNNC4)c23)C1.

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

The InChIKey is ICGHPLNIPMJILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O2/c1-12(23)21(33)31-10-14(11-31)19-18-17(13-8-28-29-9-13)6-7-27-20(18)32(30-19)15-2-4-16(5-3-15)34-22(24,25)26/h2-7,13-14,28-29H,1,8-11H2.

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

2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 476.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172675533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).