2-fluoro-1-[3-[4-(1H-imidazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one

C22H16F4N6O2 — CID 168825086

About 2-fluoro-1-[3-[4-(1H-imidazol-5-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-(1H-imidazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 168825086) has the molecular formula C22H16F4N6O2 and a molecular weight of 472.40 g/mol. Its IUPAC name is 2-fluoro-1-[3-[4-(1H-imidazol-5-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-(1H-imidazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 168825086
• Molecular Formula: C22H16F4N6O2
• Molecular Weight: 472.40 g/mol
• Exact Mass: 472.13
• IUPAC Name: 2-fluoro-1-[3-[4-(1H-imidazol-5-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(-c4cnc[nH]4)c23)C1
• InChI: InChI=1S/C22H16F4N6O2/c1-12(23)21(33)31-9-13(10-31)19-18-16(17-8-27-11-29-17)6-7-28-20(18)32(30-19)14-2-4-15(5-3-14)34-22(24,25)26/h2-8,11,13H,1,9-10H2,(H,27,29)
• InChIKey: RBVJNRCZCPPSFR-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.40
LogP ≤ 5	4.12
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 2-fluoro-1-[3-[4-(1H-imidazol-5-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-(1H-imidazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one (CID 168825086) is 2-fluoro-1-[3-[4-(1H-imidazol-5-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-(1H-imidazol-5-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-(1H-imidazol-5-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(-c4cnc[nH]4)c23)C1.

What is the InChIKey of 2-fluoro-1-[3-[4-(1H-imidazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is RBVJNRCZCPPSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N6O2/c1-12(23)21(33)31-9-13(10-31)19-18-16(17-8-27-11-29-17)6-7-28-20(18)32(30-19)14-2-4-15(5-3-14)34-22(24,25)26/h2-8,11,13H,1,9-10H2,(H,27,29).

What are the key properties of 2-fluoro-1-[3-[4-(1H-imidazol-5-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-(1H-imidazol-5-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 472.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[3-[4-(1H-imidazol-5-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 168825086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).