1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine

C22H19ClF4N4 — CID 168905899

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine (PubChem CID 168905899) has the molecular formula C22H19ClF4N4 and a molecular weight of 450.87 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine
• PubChem CID: 168905899
• Molecular Formula: C22H19ClF4N4
• Molecular Weight: 450.87 g/mol
• Exact Mass: 450.12
• IUPAC Name: 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine
• SMILES: C=C(F)C(=C)N1CC(c2nn(-c3ccc(C(F)(F)F)cc3Cl)c3nccc(CC)c23)C1
• InChI: InChI=1S/C22H19ClF4N4/c1-4-14-7-8-28-21-19(14)20(15-10-30(11-15)13(3)12(2)24)29-31(21)18-6-5-16(9-17(18)23)22(25,26)27/h5-9,15H,2-4,10-11H2,1H3
• InChIKey: RYNZHLYPCCIALU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.87
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine?

The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine (CID 168905899) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine?

The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine is C=C(F)C(=C)N1CC(c2nn(-c3ccc(C(F)(F)F)cc3Cl)c3nccc(CC)c23)C1.

What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine?

The InChIKey is RYNZHLYPCCIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4/c1-4-14-7-8-28-21-19(14)20(15-10-30(11-15)13(3)12(2)24)29-31(21)18-6-5-16(9-17(18)23)22(25,26)27/h5-9,15H,2-4,10-11H2,1H3.

What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine?

1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine has a molecular weight of 450.87 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-3-[1-(3-fluorobuta-1,3-dien-2-yl)azetidin-3-yl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 168905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).