3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one

C25H20F3N9O2 — CID 164559978

About 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one

3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 164559978) has the molecular formula C25H20F3N9O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one
• PubChem CID: 164559978
• Molecular Formula: C25H20F3N9O2
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.17
• IUPAC Name: 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one
• SMILES: Cc1c(O/C(=C/N)c2cnccn2)cnc2nc(Nc3cc(C(F)(F)F)cn(-c4cccnc4)c3=O)n(C)c12
• InChI: InChI=1S/C25H20F3N9O2/c1-14-20(39-19(9-29)18-11-31-6-7-32-18)12-33-22-21(14)36(2)24(35-22)34-17-8-15(25(26,27)28)13-37(23(17)38)16-4-3-5-30-10-16/h3-13H,29H2,1-2H3,(H,33,34,35)/b19-9+
• InChIKey: CVFGEKFSWSQWTK-DJKKODMXSA-N
• XLogP: 3.71
• TPSA: 138.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one (CID 164559978) is 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one is Cc1c(O/C(=C/N)c2cnccn2)cnc2nc(Nc3cc(C(F)(F)F)cn(-c4cccnc4)c3=O)n(C)c12.

What is the InChIKey of 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one?

The InChIKey is CVFGEKFSWSQWTK-DJKKODMXSA-N. The full InChI is InChI=1S/C25H20F3N9O2/c1-14-20(39-19(9-29)18-11-31-6-7-32-18)12-33-22-21(14)36(2)24(35-22)34-17-8-15(25(26,27)28)13-37(23(17)38)16-4-3-5-30-10-16/h3-13H,29H2,1-2H3,(H,33,34,35)/b19-9+.

What are the key properties of 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one?

3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 535.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[(E)-2-amino-1-pyrazin-2-ylethenoxy]-1,7-dimethylimidazo[4,5-b]pyridin-2-yl]amino]-1-pyridin-3-yl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 164559978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).