3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide

C₂₃H₂₆FN₇O — CID 173100067

About 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide

3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide (PubChem CID 173100067) has the molecular formula C₂₃H₂₆FN₇O and a molecular weight of 435.51 g/mol. Its IUPAC name is 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide.

Molecular Properties

• Compound Name: 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide
• PubChem CID: 173100067
• Molecular Formula: C₂₃H₂₆FN₇O
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.22
• IUPAC Name: 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide
• SMILES: [H]/N=C(\N)C(=C(C)NC(=C)c1nn(Cc2ccccc2F)c2ncccc12)N1CCOCC1
• InChI: InChI=1S/C23H26FN7O/c1-15(28-16(2)21(22(25)26)30-10-12-32-13-11-30)20-18-7-5-9-27-23(18)31(29-20)14-17-6-3-4-8-19(17)24/h3-9,28H,1,10-14H2,2H3,(H3,25,26)
• InChIKey: PPSDBNFPAZNNRK-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 105.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide?

The IUPAC name of 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide (CID 173100067) is 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide.

What is the SMILES notation for 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide?

The canonical SMILES for 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide is [H]/N=C(\N)C(=C(C)NC(=C)c1nn(Cc2ccccc2F)c2ncccc12)N1CCOCC1.

What is the InChIKey of 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide?

The InChIKey is PPSDBNFPAZNNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-15(28-16(2)21(22(25)26)30-10-12-32-13-11-30)20-18-7-5-9-27-23(18)31(29-20)14-17-6-3-4-8-19(17)24/h3-9,28H,1,10-14H2,2H3,(H3,25,26).

What are the key properties of 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide?

3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide has a molecular weight of 435.51 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]ethenylamino]-2-morpholin-4-ylbut-2-enimidamide is sourced from PubChem (CID 173100067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 173100067 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.